3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride

C13H15BrClNO3S — CID 81488328

IUPAC3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(C(=O)NC(C)C2CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15BrClNO3S/c1-7-11(14)5-10(6-12(7)20(15,18)19)13(17)16-8(2)9-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyCQARIBCXYQQRJW-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.21
Rot. Bonds4

About 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride

3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride (PubChem CID 81488328) has the molecular formula C13H15BrClNO3S and a molecular weight of 380.69 g/mol. Its IUPAC name is 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
PubChem CID81488328
Molecular FormulaC13H15BrClNO3S
Molecular Weight380.69 g/mol
Exact Mass378.96
IUPAC Name3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cc(C(=O)NC(C)C2CC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15BrClNO3S/c1-7-11(14)5-10(6-12(7)20(15,18)19)13(17)16-8(2)9-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyCQARIBCXYQQRJW-UHFFFAOYSA-N
XLogP3.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65370751
5-(1-cyclopropylethylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65373055
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 82890365
5-(1-cyclopropylethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65370368
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81487869
N-(1-cyclobutylethyl)-3,4-dimethyl-5-sulfamoylbenzamide
CID 115769138
5-bromo-2-chloro-3-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65372670
5-(1-cyclopentylethylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65396118
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370561
3-chloro-5-(1-cyclopropylpropan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65397644
3-bromo-4-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 81488768

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride (CID 81488328) is 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride is Cc1c(Br)cc(C(=O)NC(C)C2CC2)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is CQARIBCXYQQRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3S/c1-7-11(14)5-10(6-12(7)20(15,18)19)13(17)16-8(2)9-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 380.69 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81488328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).