3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride

C13H16ClF2NO3S — CID 103465632

IUPAC3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
SMILESCCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-4-13(2,3)7-17-12(18)9-5-8(21(14,19)20)6-10(15)11(9)16/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyJBSYMLNBZZKGEW-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.06
Rot. Bonds5

About 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride

3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride (PubChem CID 103465632) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
PubChem CID103465632
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
SMILESCCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-4-13(2,3)7-17-12(18)9-5-8(21(14,19)20)6-10(15)11(9)16/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyJBSYMLNBZZKGEW-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

3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65398604
4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 104766624
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
3-[ethyl(2-methoxyethyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 65372146
4-chloro-N-(2,2-dimethylbutyl)-2-fluoro-5-sulfamoylbenzamide
CID 103465691
3,4-difluoro-5-[(1-methylcyclopentyl)carbamoyl]benzenesulfonyl chloride
CID 65398826
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
3-(ethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367572
2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid
CID 54199366

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride (CID 103465632) is 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride is CCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F.
What is the InChIKey of 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride?
The InChIKey is JBSYMLNBZZKGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-4-13(2,3)7-17-12(18)9-5-8(21(14,19)20)6-10(15)11(9)16/h5-6H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride?
3-(2,2-dimethylbutylcarbamoyl)-4,5-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 3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 103465632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).