4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid

C18H20N2O5S — CID 55542289

IUPAC4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-12(2)11-17(21)19-14-5-7-15(8-6-14)20-26(24,25)16-9-3-13(4-10-16)18(22)23/h3-10,12,20H,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyDJGIYIQKWLPXCR-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.17
Rot. Bonds7

About 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid

4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid (PubChem CID 55542289) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid
PubChem CID55542289
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid
SMILESCC(C)CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H20N2O5S/c1-12(2)11-17(21)19-14-5-7-15(8-6-14)20-26(24,25)16-9-3-13(4-10-16)18(22)23/h3-10,12,20H,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyDJGIYIQKWLPXCR-UHFFFAOYSA-N
XLogP3.17
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic 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

4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
3-methyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]butanamide
CID 9474697
N-[4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]phenyl]-3-methylbutanamide
CID 56560691
3-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 19204194
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22781476
4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24580861
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 58392578
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536
4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid
CID 7364162

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid (CID 55542289) is 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid is CC(C)CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid?
The InChIKey is DJGIYIQKWLPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12(2)11-17(21)19-14-5-7-15(8-6-14)20-26(24,25)16-9-3-13(4-10-16)18(22)23/h3-10,12,20H,11H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid?
4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid has a molecular weight of 376.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylbutanoylamino)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 55542289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).