4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride

C13H16Cl2FNO3S — CID 81454208

IUPAC4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCC(C)C(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C13H16Cl2FNO3S/c1-7(2)8(3)6-17-13(18)10-4-9(21(15,19)20)5-11(16)12(10)14/h4-5,7-8H,6H2,1-3H3,(H,17,18)
InChIKeyCVVPGCXIIXBMHT-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.43
Rot. Bonds5

About 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride

4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride (PubChem CID 81454208) has the molecular formula C13H16Cl2FNO3S and a molecular weight of 356.25 g/mol. Its IUPAC name is 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
PubChem CID81454208
Molecular FormulaC13H16Cl2FNO3S
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCC(C)C(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C13H16Cl2FNO3S/c1-7(2)8(3)6-17-13(18)10-4-9(21(15,19)20)5-11(16)12(10)14/h4-5,7-8H,6H2,1-3H3,(H,17,18)
InChIKeyCVVPGCXIIXBMHT-UHFFFAOYSA-N
XLogP3.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
2,5-dichloro-3-(2,3-dimethylbutylcarbamoyl)benzenesulfonyl chloride
CID 65396321
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81454555
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
2-chloro-5,6-difluoro-3-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367799
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
5-bromo-3-(2,3-dimethylbutylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65396511
4-chloro-3,5-difluorobenzenesulfonyl chloride
CID 84705948

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride (CID 81454208) is 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride is CC(C)C(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The InChIKey is CVVPGCXIIXBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO3S/c1-7(2)8(3)6-17-13(18)10-4-9(21(15,19)20)5-11(16)12(10)14/h4-5,7-8H,6H2,1-3H3,(H,17,18).
What are the key properties of 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride has a molecular weight of 356.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 81454208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).