2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

C13H16Cl3NO3S — CID 65396081

IUPAC2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCNC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3NO3S/c1-8(2)4-3-5-17-13(18)9-6-12(21(16,19)20)11(15)7-10(9)14/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyIRCRTBXYLDYDNE-UHFFFAOYSA-N
MW372.70 g/mol
LogP4.09
Rot. Bonds6

About 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65396081) has the molecular formula C13H16Cl3NO3S and a molecular weight of 372.70 g/mol. Its IUPAC name is 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
PubChem CID65396081
Molecular FormulaC13H16Cl3NO3S
Molecular Weight372.70 g/mol
Exact Mass370.99
IUPAC Name2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCNC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3NO3S/c1-8(2)4-3-5-17-13(18)9-6-12(21(16,19)20)11(15)7-10(9)14/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyIRCRTBXYLDYDNE-UHFFFAOYSA-N
XLogP4.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 54.09
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-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396843
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999
2-chloro-5-(dimethylsulfamoyl)-N-(4-methylpentyl)benzamide
CID 32612809
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659
2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2,4-dichloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
CID 126508709
2,4-dichloro-N-(3-methoxypropyl)-5-sulfamoylbenzamide
CID 60636009
N-butyl-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 4917995

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (CID 65396081) is 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is CC(C)CCCNC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is IRCRTBXYLDYDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO3S/c1-8(2)4-3-5-17-13(18)9-6-12(21(16,19)20)11(15)7-10(9)14/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 372.70 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65396081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).