3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride

C13H17Cl2NO3S — CID 107100588

IUPAC3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C13H17Cl2NO3S/c1-4-9(5-2)16-13(17)11-6-10(20(15,18)19)7-12(14)8(11)3/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyZDTBPNDJZLZMGU-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.49
Rot. Bonds5

About 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride

3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 107100588) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID107100588
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C13H17Cl2NO3S/c1-4-9(5-2)16-13(17)11-6-10(20(15,18)19)7-12(14)8(11)3/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyZDTBPNDJZLZMGU-UHFFFAOYSA-N
XLogP3.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659
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-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100777
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
5-bromo-2-methyl-N-pentan-3-yl-3-sulfamoylbenzamide
CID 65373125
3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 107100677

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 107100588) is 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(CC)NC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C.
What is the InChIKey of 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is ZDTBPNDJZLZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-4-9(5-2)16-13(17)11-6-10(20(15,18)19)7-12(14)8(11)3/h6-7,9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 338.26 g/mol, XLogP of 3.49, 5 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-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 107100588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).