2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide

C13H19BrN2O2S — CID 119968293

IUPAC2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC2CCCNC2)c1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-4-2-6-12(13(10)14)19(17,18)16-9-11-5-3-7-15-8-11/h2,4,6,11,15-16H,3,5,7-9H2,1H3
InChIKeyMCOKFIRZKYFHMT-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.04
Rot. Bonds4

About 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide

2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide (PubChem CID 119968293) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
PubChem CID119968293
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC2CCCNC2)c1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-4-2-6-12(13(10)14)19(17,18)16-9-11-5-3-7-15-8-11/h2,4,6,11,15-16H,3,5,7-9H2,1H3
InChIKeyMCOKFIRZKYFHMT-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979225
2-cyano-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 91647295
2-N,2-N-dimethyl-1-N-(piperidin-3-ylmethyl)benzene-1,2-disulfonamide;hydrochloride
CID 120707833
2,3-dimethyl-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71564527
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720902
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968409
3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968274
5-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 60912089
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 120707868

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide (CID 119968293) is 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide is Cc1cccc(S(=O)(=O)NCC2CCCNC2)c1Br.
What is the InChIKey of 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is MCOKFIRZKYFHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-4-2-6-12(13(10)14)19(17,18)16-9-11-5-3-7-15-8-11/h2,4,6,11,15-16H,3,5,7-9H2,1H3.
What are the key properties of 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide?
2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119968293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).