3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride

C14H17Cl2NO3S — CID 107100777

IUPAC3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCCC1CC1
InChIInChI=1S/C14H17Cl2NO3S/c1-9-12(7-11(8-13(9)15)21(16,19)20)14(18)17-6-2-3-10-4-5-10/h7-8,10H,2-6H2,1H3,(H,17,18)
InChIKeyJSLAPJWCJFMENA-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.50
Rot. Bonds6

About 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride

3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride (PubChem CID 107100777) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
PubChem CID107100777
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCCC1CC1
InChIInChI=1S/C14H17Cl2NO3S/c1-9-12(7-11(8-13(9)15)21(16,19)20)14(18)17-6-2-3-10-4-5-10/h7-8,10H,2-6H2,1H3,(H,17,18)
InChIKeyJSLAPJWCJFMENA-UHFFFAOYSA-N
XLogP3.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.50
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-N-(3-cyclopropylpropyl)-2-methyl-5-sulfamoylbenzamide
CID 107101066
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100767
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
2-chloro-N-(3-cyclopentylpropyl)-5-(methylsulfamoyl)benzamide
CID 38856928
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100665
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
CID 65370161
3-chloro-N-(2-methoxyethyl)-2-methyl-5-sulfamoylbenzamide
CID 107100880
3-chloro-2-methyl-N-(2-methylsulfonylethyl)-5-sulfamoylbenzamide
CID 107100939
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride (CID 107100777) is 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride is Cc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCCC1CC1.
What is the InChIKey of 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is JSLAPJWCJFMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-9-12(7-11(8-13(9)15)21(16,19)20)14(18)17-6-2-3-10-4-5-10/h7-8,10H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride?
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 350.27 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107100777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).