3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride

C12H14ClF2NO3S — CID 65368447

IUPAC3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C12H14ClF2NO3S/c1-4-12(2,3)16-11(17)8-5-7(20(13,18)19)6-9(14)10(8)15/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyXVEQTQVTKCNJGA-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.81
Rot. Bonds4

About 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride

3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368447) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368447
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC Name3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(C)(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C12H14ClF2NO3S/c1-4-12(2,3)16-11(17)8-5-7(20(13,18)19)6-9(14)10(8)15/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyXVEQTQVTKCNJGA-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
2,5-difluoro-3-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368777
3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65398604
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
3-bromo-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368395
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
3-(tert-butylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372366
2,5-difluoro-3-(3-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 106331490
3,4-difluoro-5-[(1-methylcyclopentyl)carbamoyl]benzenesulfonyl chloride
CID 65398826
3-[ethyl(2-methoxyethyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 65372146
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride (CID 65368447) is 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride is CCC(C)(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is XVEQTQVTKCNJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c1-4-12(2,3)16-11(17)8-5-7(20(13,18)19)6-9(14)10(8)15/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride?
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 325.76 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).