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

C13H15Cl2NO3S — CID 82890365

IUPAC5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(C(=O)NC(C)C2CC2)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-7-11(13(17)16-8(2)9-3-4-9)5-10(14)6-12(7)20(15,18)19/h5-6,8-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyKMCSWLAZOUMDKX-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.10
Rot. Bonds4

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

5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride (PubChem CID 82890365) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
PubChem CID82890365
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
SMILESCc1c(C(=O)NC(C)C2CC2)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-7-11(13(17)16-8(2)9-3-4-9)5-10(14)6-12(7)20(15,18)19/h5-6,8-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyKMCSWLAZOUMDKX-UHFFFAOYSA-N
XLogP3.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl 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

3-bromo-5-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 81488328
5-bromo-2-chloro-3-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65372670
2-chloro-5-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65370751
2-bromo-3-(1-cyclopropylethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370561
5-(1-cyclopropylethylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65373055
5-chloro-N-(1-cyclopropylethyl)-2-hydroxybenzamide
CID 43401499
N-(1-cyclopropylethyl)-2,3-dimethyl-5-sulfamoylbenzamide
CID 65389131
2,4-dichloro-N-[(1S)-1-cyclopropylethyl]-5-methylbenzamide
CID 746126
3-bromo-5-chloro-1-N-(1-cyclopropylethyl)benzene-1,2-dicarboxamide
CID 67501640
3-chloro-N-(1-cyclobutylethyl)-2-methyl-5-sulfamoylbenzamide
CID 107101061
5-bromo-2-methyl-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368840
5-chloro-2-fluoro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368417

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride (CID 82890365) is 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride is Cc1c(C(=O)NC(C)C2CC2)cc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
The InChIKey is KMCSWLAZOUMDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-7-11(13(17)16-8(2)9-3-4-9)5-10(14)6-12(7)20(15,18)19/h5-6,8-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride?
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride has a molecular weight of 336.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82890365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).