947532-48-1 Purity
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Specification
The molecular formula is C12H19ClN2O3S.
The synonyms are (3S)-1-(2-methoxyphenyl)sulfonylpiperidin-3-amine; hydrochloride, (S)-1-((2-Methoxyphenyl)sulfonyl)piperidin-3-amine hydrochloride, and (S)-1-(2-METHOXY-BENZENESULFONYL)-PIPERIDIN-3-YLAMINE.
The molecular weight is 306.81 g/mol.
The IUPAC name is (3S)-1-(2-methoxyphenyl)sulfonylpiperidin-3-amine; hydrochloride.
The InChI is InChI=1S/C12H18N2O3S.ClH/c1-17-11-6-2-3-7-12(11)18(15,16)14-8-4-5-10(13)9-14;/h2-3,6-7,10H,4-5,8-9,13H2,1H3;1H/t10-;/m0./s1.
The InChIKey is ULDHGPAQYMSYIO-PPHPATTJSA-N.
The canonical SMILES is COC1=CC=CC=C1S(=O)(=O)N2CCCC(C2)N.Cl.
The computed properties include molecular weight, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact mass, monoisotopic mass, topological polar surface area, heavy atom count, formal charge, complexity, isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and compound is canonicalized.
The CAS number is 947532-54-9.
It was created on November 5, 2015, and last modified on December 30, 2023.