3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride

C14H20ClNO3S — CID 113287469

IUPAC3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCCNC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-11(2)6-3-4-9-16-14(17)12-7-5-8-13(10-12)20(15,18)19/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,16,17)
InChIKeyPJYXYEGJIFOPNE-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.17
Rot. Bonds7

About 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride

3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride (PubChem CID 113287469) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
PubChem CID113287469
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCCNC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-11(2)6-3-4-9-16-14(17)12-7-5-8-13(10-12)20(15,18)19/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,16,17)
InChIKeyPJYXYEGJIFOPNE-UHFFFAOYSA-N
XLogP3.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
N-(4-methylpentyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 32628850
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
N-(3-methylbutyl)-3-(pentylsulfamoyl)benzamide
CID 109065314
N-(4-methylpentyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 32628667
3-(2-phenylethylcarbamoyl)benzenesulfonyl chloride
CID 110823487
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-[3-(2-methylpropoxy)propyl]-3-sulfamoylbenzamide
CID 103606594
3-(ethylsulfamoyl)-N-hexylbenzamide
CID 46538065
3-methyl-N-(5-methylhexyl)-5-sulfamoylbenzamide
CID 115327411

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride (CID 113287469) is 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride is CC(C)CCCCNC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is PJYXYEGJIFOPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-11(2)6-3-4-9-16-14(17)12-7-5-8-13(10-12)20(15,18)19/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride?
3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 113287469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).