2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide

C12H17BrN2O2S — CID 55204708

IUPAC2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCNC2)c(Br)c1
InChIInChI=1S/C12H17BrN2O2S/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
InChIKeyIJCRIAOHYMKXOV-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.79
Rot. Bonds3

About 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide

2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide (PubChem CID 55204708) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide
PubChem CID55204708
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCNC2)c(Br)c1
InChIInChI=1S/C12H17BrN2O2S/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
InChIKeyIJCRIAOHYMKXOV-UHFFFAOYSA-N
XLogP1.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716767
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-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 95400193
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
2,5-dibromo-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716620
2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625915
2,5-dimethyl-3-methylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964596
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
4-chloro-2-methyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723768
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-bromo-4-methylbenzenesulfonamide
CID 43597330
2-bromo-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 43417293

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide (CID 55204708) is 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCNC2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide?
The InChIKey is IJCRIAOHYMKXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/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.
What are the key properties of 2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide?
2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide has a molecular weight of 333.25 g/mol, XLogP of 1.79, 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-piperidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 55204708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).