5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride

C13H16ClF2NO3S — CID 103465541

IUPAC5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
SMILESCCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F
InChIInChI=1S/C13H16ClF2NO3S/c1-4-13(2,3)7-17-12(18)8-5-11(21(14,19)20)10(16)6-9(8)15/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyNAWLULKYKHUEBH-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.06
Rot. Bonds5

About 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride

5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride (PubChem CID 103465541) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
PubChem CID103465541
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
SMILESCCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F
InChIInChI=1S/C13H16ClF2NO3S/c1-4-13(2,3)7-17-12(18)8-5-11(21(14,19)20)10(16)6-9(8)15/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyNAWLULKYKHUEBH-UHFFFAOYSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65370403
4-chloro-N-(2,2-dimethylbutyl)-2-fluoro-5-sulfamoylbenzamide
CID 103465691
3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
2,4-difluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370605
2,4-difluoro-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371660
5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918
5-(2,2-dimethylbutylcarbamoyl)-2-ethylbenzenesulfonyl chloride
CID 103465603
N-(2,2-dimethylbutyl)-5-fluoro-2-methyl-3-sulfamoylbenzamide
CID 103465735
5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65371988
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
The IUPAC name of 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride (CID 103465541) is 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
The canonical SMILES for 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride is CCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F.
What is the InChIKey of 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
The InChIKey is NAWLULKYKHUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-4-13(2,3)7-17-12(18)8-5-11(21(14,19)20)10(16)6-9(8)15/h5-6H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride has a molecular weight of 339.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 103465541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).