(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride

C12H17BrCl2N2O3S — CID 171357933

IUPAC(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCC[C@H](N)C1.Cl
InChIInChI=1S/C12H16BrClN2O3S.ClH/c1-19-12-10(13)5-8(14)6-11(12)20(17,18)16-4-2-3-9(15)7-16;/h5-6,9H,2-4,7,15H2,1H3;1H/t9-;/m0./s1
InChIKeyZNGYQWXNJQNFLB-FVGYRXGTSA-N
MW420.16 g/mol
LogP2.64
Rot. Bonds3

About (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride

(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride (PubChem CID 171357933) has the molecular formula C12H17BrCl2N2O3S and a molecular weight of 420.16 g/mol. Its IUPAC name is (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride
PubChem CID171357933
Molecular FormulaC12H17BrCl2N2O3S
Molecular Weight420.16 g/mol
Exact Mass417.95
IUPAC Name(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCC[C@H](N)C1.Cl
InChIInChI=1S/C12H16BrClN2O3S.ClH/c1-19-12-10(13)5-8(14)6-11(12)20(17,18)16-4-2-3-9(15)7-16;/h5-6,9H,2-4,7,15H2,1H3;1H/t9-;/m0./s1
InChIKeyZNGYQWXNJQNFLB-FVGYRXGTSA-N
XLogP2.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride (CID 171357933) is (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride is COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCC[C@H](N)C1.Cl.
What is the InChIKey of (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride?
The InChIKey is ZNGYQWXNJQNFLB-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16BrClN2O3S.ClH/c1-19-12-10(13)5-8(14)6-11(12)20(17,18)16-4-2-3-9(15)7-16;/h5-6,9H,2-4,7,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride?
(3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride has a molecular weight of 420.16 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 171357933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).