3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

C14H19Cl2NO3S — CID 65396843

IUPAC3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Cl)cc(C(=O)NCCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19Cl2NO3S/c1-9(2)5-4-6-17-14(18)11-7-12(15)10(3)13(8-11)21(16,19)20/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeySHWNXTQSUJSHPQ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds6

About 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65396843) has the molecular formula C14H19Cl2NO3S and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
PubChem CID65396843
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Cl)cc(C(=O)NCCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19Cl2NO3S/c1-9(2)5-4-6-17-14(18)11-7-12(15)10(3)13(8-11)21(16,19)20/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeySHWNXTQSUJSHPQ-UHFFFAOYSA-N
XLogP3.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.74
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-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81487869
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396081
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
2,3-dichloro-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397171
3-chloro-4-methyl-N-propyl-5-sulfamoylbenzamide
CID 65375338
3-chloro-N-(4-methylpentyl)-5-sulfamoylbenzamide
CID 65386747
3-chloro-5-(1-cyclopropylpropan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65397644
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
CID 65370576
3-chloro-5-(dimethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65370842
3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (CID 65396843) is 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is Cc1c(Cl)cc(C(=O)NCCCC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is SHWNXTQSUJSHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c1-9(2)5-4-6-17-14(18)11-7-12(15)10(3)13(8-11)21(16,19)20/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 352.28 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65396843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).