3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

C12H16ClNO3S — CID 18072891

IUPAC3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCNC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-9(2)6-7-14-12(15)10-4-3-5-11(8-10)18(13,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyYNIAIWZMISCAPN-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.39
Rot. Bonds5

About 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride

3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (PubChem CID 18072891) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
PubChem CID18072891
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCNC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H16ClNO3S/c1-9(2)6-7-14-12(15)10-4-3-5-11(8-10)18(13,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyYNIAIWZMISCAPN-UHFFFAOYSA-N
XLogP2.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-methylbutylcarbamoyl)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

3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
N-(3-methylbutyl)-3-(pentylsulfamoyl)benzamide
CID 109065314
N-(3-methylbutyl)-3-[(4-propan-2-ylphenyl)sulfamoyl]benzamide
CID 109065328
3-[(4-acetylphenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 109065339
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
3-(2-phenylethylcarbamoyl)benzenesulfonyl chloride
CID 110823487
N-(3-methylbutyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2677261
3-[3-(dimethylamino)propylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 109064177
3-[(3-fluorophenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 109065341
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 17480198

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride (CID 18072891) is 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is CC(C)CCNC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YNIAIWZMISCAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-9(2)6-7-14-12(15)10-4-3-5-11(8-10)18(13,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride?
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 289.78 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 18072891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).