3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid

C11H12F2N2O5S — CID 105112995

IUPAC3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
SMILESNC(=O)CCCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2N2O5S/c12-7-4-6(11(17)18)5-8(10(7)13)21(19,20)15-3-1-2-9(14)16/h4-5,15H,1-3H2,(H2,14,16)(H,17,18)
InChIKeyZGQKWGKENCTADK-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.21
Rot. Bonds7

About 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid

3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid (PubChem CID 105112995) has the molecular formula C11H12F2N2O5S and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
PubChem CID105112995
Molecular FormulaC11H12F2N2O5S
Molecular Weight322.29 g/mol
Exact Mass322.04
IUPAC Name3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
SMILESNC(=O)CCCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H12F2N2O5S/c12-7-4-6(11(17)18)5-8(10(7)13)21(19,20)15-3-1-2-9(14)16/h4-5,15H,1-3H2,(H2,14,16)(H,17,18)
InChIKeyZGQKWGKENCTADK-UHFFFAOYSA-N
XLogP0.21
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic 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

3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid (CID 105112995) is 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid is NC(=O)CCCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid?
The InChIKey is ZGQKWGKENCTADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5S/c12-7-4-6(11(17)18)5-8(10(7)13)21(19,20)15-3-1-2-9(14)16/h4-5,15H,1-3H2,(H2,14,16)(H,17,18).
What are the key properties of 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid?
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid has a molecular weight of 322.29 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 105112995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).