3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide

C13H12BrClN2O2S — CID 106546814

IUPAC3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cnccc1CNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H12BrClN2O2S/c1-9-7-16-5-4-10(9)8-17-20(18,19)11-2-3-13(15)12(14)6-11/h2-7,17H,8H2,1H3
InChIKeyLOAWIYKJRYWPIM-UHFFFAOYSA-N
MW375.68 g/mol
LogP3.28
Rot. Bonds4

About 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide

3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 106546814) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID106546814
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC Name3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cnccc1CNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H12BrClN2O2S/c1-9-7-16-5-4-10(9)8-17-20(18,19)11-2-3-13(15)12(14)6-11/h2-7,17H,8H2,1H3
InChIKeyLOAWIYKJRYWPIM-UHFFFAOYSA-N
XLogP3.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dichlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 58108469
5-amino-2-chloro-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698332
4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114701663
4-amino-2,6-dichloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698306
3-(aminomethyl)-4-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114699441
3-bromo-4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106610688
3-(methylaminomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083517
4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698284
4-(1-hydroxyethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114701636
3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
CID 114698508
N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-4-sulfonamide
CID 114701597
4-(cyanomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114700456

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide (CID 106546814) is 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide is Cc1cnccc1CNS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is LOAWIYKJRYWPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-9-7-16-5-4-10(9)8-17-20(18,19)11-2-3-13(15)12(14)6-11/h2-7,17H,8H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 375.68 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106546814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).