4-(3-Bromo-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester

CAS

937014-80-7

Catalog Number

ACM937014807

Category

Other Products

Molecular Weight

405.31

Molecular Formula

C₁₅H₂₁BrN₂O₄S

MSDS COA Spec Sheet

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What is the molecular formula of 4-(3-Bromo-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester?

The molecular formula is C15H21BrN2O4S.

What is the molecular weight of the compound?

The molecular weight is 405.3 g/mol.

When was the compound created?

The compound was created on June 21, 2010.

What is the IUPAC name of the compound?

The IUPAC name is tert-butyl 4-(3-bromophenyl)sulfonylpiperazine-1-carboxylate.

What is the InChI of the compound?

The InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-7-9-18(10-8-17)23(20,21)13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1-3H3.

What is the InChIKey of the compound?

The InChIKey is OCPBBZQADAOTDT-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C2=CC(=CC=C2)Br.

How many hydrogen bond donor counts does the compound have?

The compound has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 5 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 4 rotatable bond counts.

Downstream Synthesis Route 1

937014-80-7

1377550-30-5

Reference: [1]Leahy, James W.; Buhr, Chris A.; Johnson, Henry W. B.; Kim, Byung Gyu; Baik, Taegon; Cannoy, Jonah; Forsyth, Timothy P.; Jeong, Joon Won; Lee, Matthew S.; Ma, Sunghoon; Noson, Kevin; Wang, Longcheng; Williams, Matthew; Nuss, John M.; Brooks, Eric; Foster, Paul; Goon, Leanne; Heald, Nathan; Holst, Charles; Jaeger, Christopher; Lam, Scott; Lougheed, Julie; Nguyen, Lam; Plonowski, Arthur; Song, Joanne; Stout, Thomas; Wu, Xiang; Yakes, Michael F.; Yu, Peiwen; Zhang, Wentao; Lamb, Peter; Raeber, Olivia
[Journal of Medicinal Chemistry, 2012, vol. 55, # 11, p. 5467 - 5482]

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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