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

C14H19Cl2NO3S — CID 107100668

IUPAC3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCCC(C)C
InChIInChI=1S/C14H19Cl2NO3S/c1-9(2)5-4-6-17-14(18)12-7-11(21(16,19)20)8-13(15)10(12)3/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyUSWAMPRYCGDESL-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds6

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

3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 107100668) has the molecular formula C14H19Cl2NO3S and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
PubChem CID107100668
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCCC(C)C
InChIInChI=1S/C14H19Cl2NO3S/c1-9(2)5-4-6-17-14(18)12-7-11(21(16,19)20)8-13(15)10(12)3/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyUSWAMPRYCGDESL-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-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100777
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396081
3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396843
3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100767
4-chloro-3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 65368010
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
2-chloro-5-(dimethylsulfamoyl)-N-(4-methylpentyl)benzamide
CID 32612809
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (CID 107100668) is 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is Cc1c(Cl)cc(S(=O)(=O)Cl)cc1C(=O)NCCCC(C)C.
What is the InChIKey of 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is USWAMPRYCGDESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c1-9(2)5-4-6-17-14(18)12-7-11(21(16,19)20)8-13(15)10(12)3/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
3-chloro-4-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-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 107100668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).