2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid

C10H9ClF3NO4S — CID 154742191

IUPAC2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid
SMILESO=C(O)C(CC(F)F)NS(=O)(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9ClF3NO4S/c11-5-1-6(12)3-7(2-5)20(18,19)15-8(10(16)17)4-9(13)14/h1-3,8-9,15H,4H2,(H,16,17)
InChIKeyJRWQMBRNOCXSII-UHFFFAOYSA-N
MW331.70 g/mol
LogP1.87
Rot. Bonds6

About 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid

2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid (PubChem CID 154742191) has the molecular formula C10H9ClF3NO4S and a molecular weight of 331.70 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid
PubChem CID154742191
Molecular FormulaC10H9ClF3NO4S
Molecular Weight331.70 g/mol
Exact Mass330.99
IUPAC Name2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid
SMILESO=C(O)C(CC(F)F)NS(=O)(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C10H9ClF3NO4S/c11-5-1-6(12)3-7(2-5)20(18,19)15-8(10(16)17)4-9(13)14/h1-3,8-9,15H,4H2,(H,16,17)
InChIKeyJRWQMBRNOCXSII-UHFFFAOYSA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 61141715
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144143
(2R)-2-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 93252465
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660622
(2R)-2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069288
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2S)-2-[[(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 20649433
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid (CID 154742191) is 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid is O=C(O)C(CC(F)F)NS(=O)(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid?
The InChIKey is JRWQMBRNOCXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4S/c11-5-1-6(12)3-7(2-5)20(18,19)15-8(10(16)17)4-9(13)14/h1-3,8-9,15H,4H2,(H,16,17).
What are the key properties of 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid?
2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid has a molecular weight of 331.70 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid is sourced from PubChem (CID 154742191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).