2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide

C13H19BrN2O2S — CID 113228817

IUPAC2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
SMILESCC1CN(C)CCC1NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-9-16(2)8-7-12(10)15-19(17,18)13-6-4-3-5-11(13)14/h3-6,10,12,15H,7-9H2,1-2H3
InChIKeyDTUUMIZSXXSTRP-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.07
Rot. Bonds3

About 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide

2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide (PubChem CID 113228817) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
PubChem CID113228817
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide
SMILESCC1CN(C)CCC1NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-9-16(2)8-7-12(10)15-19(17,18)13-6-4-3-5-11(13)14/h3-6,10,12,15H,7-9H2,1-2H3
InChIKeyDTUUMIZSXXSTRP-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-(dimethylamino)-2-methylpropyl]benzenesulfonamide
CID 2953567
3,4-dibromo-N-methyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]benzenesulfonamide
CID 10552788
(R)-1-(2-(1-(3-bromo-benzenesulfonyl)-pyrrolidin-2-yl)-ethyl)-4-methyl piperidine
CID 10573876
1-[1-(3-Bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308357
1'-((4-Bromophenyl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308433
1-[1-(2-Bromophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314262
4-bromo-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzenesulfonamide
CID 5063625
4-Bromo-N-(2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 10497826
1-[2-[(2S)-1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 44368731
4-bromo-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 17192335
3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide
CID 52936640
2-bromo-N-cyclohexylbenzenesulfonamide
CID 3314970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide (CID 113228817) is 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide is CC1CN(C)CCC1NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is DTUUMIZSXXSTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-9-16(2)8-7-12(10)15-19(17,18)13-6-4-3-5-11(13)14/h3-6,10,12,15H,7-9H2,1-2H3.
What are the key properties of 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide?
2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,3-dimethylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 113228817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).