2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride

C12H18BrClN2O2S — CID 120716767

IUPAC2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCNC2)c(Br)c1.Cl
InChIInChI=1S/C12H17BrN2O2S.ClH/c1-9-4-5-12(11(13)7-9)18(16,17)15-10-3-2-6-14-8-10;/h4-5,7,10,14-15H,2-3,6,8H2,1H3;1H/t10-;/m0./s1
InChIKeyRDCPBOOXDOYRHA-PPHPATTJSA-N
MW369.71 g/mol
LogP2.21
Rot. Bonds3

About 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride

2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride (PubChem CID 120716767) has the molecular formula C12H18BrClN2O2S and a molecular weight of 369.71 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
PubChem CID120716767
Molecular FormulaC12H18BrClN2O2S
Molecular Weight369.71 g/mol
Exact Mass368.00
IUPAC Name2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCCNC2)c(Br)c1.Cl
InChIInChI=1S/C12H17BrN2O2S.ClH/c1-9-4-5-12(11(13)7-9)18(16,17)15-10-3-2-6-14-8-10;/h4-5,7,10,14-15H,2-3,6,8H2,1H3;1H/t10-;/m0./s1
InChIKeyRDCPBOOXDOYRHA-PPHPATTJSA-N
XLogP2.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 55204708
2-fluoro-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625901
2-fluoro-5-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716722
2,5-dibromo-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716620
2,5-dibromo-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 95400193
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
4-chloro-2-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723768
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
5-bromo-2,4-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 166174754
2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625915
2,5-dimethyl-3-methylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964596
5-chloro-2-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716768

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride (CID 120716767) is 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)N[C@H]2CCCNC2)c(Br)c1.Cl.
What is the InChIKey of 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
The InChIKey is RDCPBOOXDOYRHA-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17BrN2O2S.ClH/c1-9-4-5-12(11(13)7-9)18(16,17)15-10-3-2-6-14-8-10;/h4-5,7,10,14-15H,2-3,6,8H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride?
2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride has a molecular weight of 369.71 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).