3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride

C12H14ClF2NO3S — CID 43100342

IUPAC3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride
SMILESCCCC(C)C(=O)Nc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H14ClF2NO3S/c1-3-4-7(2)12(17)16-11-9(14)5-8(6-10(11)15)20(13,18)19/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyQDFRYOUBVGXGIA-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.27
Rot. Bonds5

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

3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride (PubChem CID 43100342) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride
PubChem CID43100342
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC Name3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride
SMILESCCCC(C)C(=O)Nc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H14ClF2NO3S/c1-3-4-7(2)12(17)16-11-9(14)5-8(6-10(11)15)20(13,18)19/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyQDFRYOUBVGXGIA-UHFFFAOYSA-N
XLogP3.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyclopropylpropanoylamino)-3,5-difluorobenzenesulfonyl chloride
CID 83154456
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
N-(2,6-diethylphenyl)-2-methylpentanamide
CID 2952555
5-bromo-2-methyl-4-(2-methylpentanoylamino)benzenesulfonyl chloride
CID 82757618
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
N-(2,6-dimethylphenyl)-2-methylpentanamide
CID 2890749
3,5-dichloro-4-(2-methylpropanoylamino)benzenesulfonyl chloride
CID 43109589
4-(2-ethylhexanoylamino)-3-fluorobenzenesulfonyl chloride
CID 43125503
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
3,5-difluoro-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzenesulfonyl chloride
CID 65199816
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpentanamide
CID 104780537

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
The IUPAC name of 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride (CID 43100342) is 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
The canonical SMILES for 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride is CCCC(C)C(=O)Nc1c(F)cc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
The InChIKey is QDFRYOUBVGXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c1-3-4-7(2)12(17)16-11-9(14)5-8(6-10(11)15)20(13,18)19/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride?
3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride has a molecular weight of 325.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methylpentanoylamino)benzenesulfonyl chloride is sourced from PubChem (CID 43100342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).