4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide

C13H17ClFNO3S — CID 59000938

IUPAC4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide
SMILESCC(=O)C(CC(C)(C)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClFNO3S/c1-9(17)12(8-13(2,3)15)16-20(18,19)11-6-4-10(14)5-7-11/h4-7,12,16H,8H2,1-3H3
InChIKeyJRMIPHCKMYUGQX-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.71
Rot. Bonds6

About 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide

4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide (PubChem CID 59000938) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide
PubChem CID59000938
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide
SMILESCC(=O)C(CC(C)(C)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClFNO3S/c1-9(17)12(8-13(2,3)15)16-20(18,19)11-6-4-10(14)5-7-11/h4-7,12,16H,8H2,1-3H3
InChIKeyJRMIPHCKMYUGQX-UHFFFAOYSA-N
XLogP2.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
CID 3745238
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide (CID 59000938) is 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide is CC(=O)C(CC(C)(C)F)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide?
The InChIKey is JRMIPHCKMYUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-9(17)12(8-13(2,3)15)16-20(18,19)11-6-4-10(14)5-7-11/h4-7,12,16H,8H2,1-3H3.
What are the key properties of 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide?
4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide is sourced from PubChem (CID 59000938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).