3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride

C14H19Cl2NO3S — CID 107100658

IUPAC3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C14H19Cl2NO3S/c1-4-6-10(5-2)17-14(18)12-7-11(21(16,19)20)8-13(15)9(12)3/h7-8,10H,4-6H2,1-3H3,(H,17,18)
InChIKeyXPWGUEABPQYPLQ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.88
Rot. Bonds6

About 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride

3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride (PubChem CID 107100658) has the molecular formula C14H19Cl2NO3S and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
PubChem CID107100658
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C14H19Cl2NO3S/c1-4-6-10(5-2)17-14(18)12-7-11(21(16,19)20)8-13(15)9(12)3/h7-8,10H,4-6H2,1-3H3,(H,17,18)
InChIKeyXPWGUEABPQYPLQ-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
2,4-dichloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 63297293
5-(hexan-3-ylcarbamoyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367186
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100767
4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 65386333
5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676753
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride (CID 107100658) is 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride is CCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C.
What is the InChIKey of 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is XPWGUEABPQYPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c1-4-6-10(5-2)17-14(18)12-7-11(21(16,19)20)8-13(15)9(12)3/h7-8,10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride?
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 352.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107100658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).