5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride

C11H13BrClNO3S — CID 65368840

IUPAC5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NC(C)C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13BrClNO3S/c1-6(2)14-11(15)9-4-8(12)5-10(7(9)3)18(13,16)17/h4-6H,1-3H3,(H,14,15)
InChIKeyPVAVYGRCEFPJLW-UHFFFAOYSA-N
MW354.65 g/mol
LogP2.82
Rot. Bonds3

About 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride

5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368840) has the molecular formula C11H13BrClNO3S and a molecular weight of 354.65 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368840
Molecular FormulaC11H13BrClNO3S
Molecular Weight354.65 g/mol
Exact Mass352.95
IUPAC Name5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NC(C)C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13BrClNO3S/c1-6(2)14-11(15)9-4-8(12)5-10(7(9)3)18(13,16)17/h4-6H,1-3H3,(H,14,15)
InChIKeyPVAVYGRCEFPJLW-UHFFFAOYSA-N
XLogP2.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl 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

5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396511
5-bromo-2-methyl-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766569
5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368839
5-bromo-N-[(2R)-3,3-dimethylbutan-2-yl]-2-methyl-3-sulfamoylbenzamide
CID 95786902
5-bromo-2-methyl-N-(3-methylpentan-2-yl)-3-sulfamoylbenzamide
CID 65389241
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
5-bromo-2-methyl-N-(4-methylpentan-2-yl)-3-sulfamoylbenzamide
CID 65387785
5-bromo-2-methyl-N-pentan-3-yl-3-sulfamoylbenzamide
CID 65373125
5-bromo-2-chloro-3-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65372670
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-methyl-3-sulfamoylbenzamide
CID 65388884
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 82890365

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65368840) is 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride is Cc1c(C(=O)NC(C)C)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is PVAVYGRCEFPJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3S/c1-6(2)14-11(15)9-4-8(12)5-10(7(9)3)18(13,16)17/h4-6H,1-3H3,(H,14,15).
What are the key properties of 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride?
5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 354.65 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).