3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride

C8H6BrClN2O2S — CID 131497393

IUPAC3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(CN)c1Br
InChIInChI=1S/C8H6BrClN2O2S/c9-8-5(3-11)1-7(15(10,13)14)2-6(8)4-12/h1-2H,3,11H2
InChIKeyIBQMAOYNKWOSMA-UHFFFAOYSA-N
MW309.57 g/mol
LogP1.71
Rot. Bonds2

About 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride

3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride (PubChem CID 131497393) has the molecular formula C8H6BrClN2O2S and a molecular weight of 309.57 g/mol. Its IUPAC name is 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
PubChem CID131497393
Molecular FormulaC8H6BrClN2O2S
Molecular Weight309.57 g/mol
Exact Mass307.90
IUPAC Name3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(CN)c1Br
InChIInChI=1S/C8H6BrClN2O2S/c9-8-5(3-11)1-7(15(10,13)14)2-6(8)4-12/h1-2H,3,11H2
InChIKeyIBQMAOYNKWOSMA-UHFFFAOYSA-N
XLogP1.71
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
CID 131477144
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
4-cyano-3-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131602734
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
4-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012928
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride?
The IUPAC name of 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride (CID 131497393) is 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride?
The canonical SMILES for 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)cc(CN)c1Br.
What is the InChIKey of 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride?
The InChIKey is IBQMAOYNKWOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O2S/c9-8-5(3-11)1-7(15(10,13)14)2-6(8)4-12/h1-2H,3,11H2.
What are the key properties of 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride?
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride has a molecular weight of 309.57 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 131497393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).