3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride

C12H14Cl3NO3S — CID 65372826

IUPAC3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl3NO3S/c1-7(2)6-16(3)12(17)9-4-8(20(15,18)19)5-10(13)11(9)14/h4-5,7H,6H2,1-3H3
InChIKeyXMXCHHCLUSUBMG-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.65
Rot. Bonds4

About 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride

3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65372826) has the molecular formula C12H14Cl3NO3S and a molecular weight of 358.67 g/mol. Its IUPAC name is 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65372826
Molecular FormulaC12H14Cl3NO3S
Molecular Weight358.67 g/mol
Exact Mass356.98
IUPAC Name3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl3NO3S/c1-7(2)6-16(3)12(17)9-4-8(20(15,18)19)5-10(13)11(9)14/h4-5,7H,6H2,1-3H3
InChIKeyXMXCHHCLUSUBMG-UHFFFAOYSA-N
XLogP3.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81454555
3,4-dichloro-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371289
3,4-dichloro-5-(dimethylcarbamoyl)benzenesulfonyl chloride
CID 65371801
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81295736
2-bromo-N-methyl-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 47163482
2,4-dichloro-5-fluoro-N-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65388717
4-fluoro-3-methyl-5-[methyl(3-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 81481655
4-bromo-3-[methyl(2-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 65372268
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100665

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride (CID 65372826) is 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride is CC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is XMXCHHCLUSUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3S/c1-7(2)6-16(3)12(17)9-4-8(20(15,18)19)5-10(13)11(9)14/h4-5,7H,6H2,1-3H3.
What are the key properties of 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 358.67 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65372826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).