3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride

C13H14ClF2NO3S — CID 65366757

IUPAC3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
SMILESO=C(NC1CCCCC1)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H14ClF2NO3S/c14-21(19,20)11-7-8(15)6-10(12(11)16)13(18)17-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,17,18)
InChIKeyBPSYEPUUMQNURX-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.95
Rot. Bonds3

About 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride

3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride (PubChem CID 65366757) has the molecular formula C13H14ClF2NO3S and a molecular weight of 337.78 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
PubChem CID65366757
Molecular FormulaC13H14ClF2NO3S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride
SMILESO=C(NC1CCCCC1)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H14ClF2NO3S/c14-21(19,20)11-7-8(15)6-10(12(11)16)13(18)17-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,17,18)
InChIKeyBPSYEPUUMQNURX-UHFFFAOYSA-N
XLogP2.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-(cyclopentylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65367953
3-(cyclobutylcarbamoyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65397012
3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 65397013
N-cyclohexyl-5-fluoro-2-methyl-3-sulfamoylbenzamide
CID 65373979
2,5-difluoro-3-(methylcarbamoyl)benzenesulfonyl chloride
CID 65367632
2,4-dichloro-5-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367352
2-bromo-5-(cyclopentylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367755
2,5-dichloro-3-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367156
5-chloro-2-fluoro-3-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80714550
2,5-difluoro-3-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368777
cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
CID 66322090
2,5-difluoro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369072

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride (CID 65366757) is 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride is O=C(NC1CCCCC1)c1cc(F)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride?
The InChIKey is BPSYEPUUMQNURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3S/c14-21(19,20)11-7-8(15)6-10(12(11)16)13(18)17-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,17,18).
What are the key properties of 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride?
3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride has a molecular weight of 337.78 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoyl)-2,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 65366757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).