4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride

C12H14Cl2FNO3S — CID 81454555

IUPAC4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-7(2)6-16(3)12(17)9-4-8(20(14,18)19)5-10(15)11(9)13/h4-5,7H,6H2,1-3H3
InChIKeyWPDPSQHGKSXTNS-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.13
Rot. Bonds4

About 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride

4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 81454555) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
PubChem CID81454555
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
SMILESCC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-7(2)6-16(3)12(17)9-4-8(20(14,18)19)5-10(15)11(9)13/h4-5,7H,6H2,1-3H3
InChIKeyWPDPSQHGKSXTNS-UHFFFAOYSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65372826
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
2,4-dichloro-5-fluoro-N-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65388717
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
4-fluoro-3-methyl-5-[methyl(3-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 81481655
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
3,4-dichloro-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371289
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
4-chloro-3,5-difluorobenzenesulfonyl chloride
CID 84705948

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride (CID 81454555) is 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride is CC(C)CN(C)C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is WPDPSQHGKSXTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c1-7(2)6-16(3)12(17)9-4-8(20(14,18)19)5-10(15)11(9)13/h4-5,7H,6H2,1-3H3.
What are the key properties of 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride?
4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 342.22 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 81454555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).