3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid

C21H25NO5S — CID 174843330

IUPAC3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H25NO5S/c1-4-7-19(23)17-8-5-6-9-18(17)22-28(26,27)16-12-10-15(11-13-16)14-21(2,3)20(24)25/h5-6,8-13,22H,4,7,14H2,1-3H3,(H,24,25)
InChIKeyAUFQTLTVKUBZNL-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.12
Rot. Bonds9

About 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 174843330) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID174843330
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H25NO5S/c1-4-7-19(23)17-8-5-6-9-18(17)22-28(26,27)16-12-10-15(11-13-16)14-21(2,3)20(24)25/h5-6,8-13,22H,4,7,14H2,1-3H3,(H,24,25)
InChIKeyAUFQTLTVKUBZNL-UHFFFAOYSA-N
XLogP4.12
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic 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-[[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
CID 174762874
3-[4-[(2-formylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid
CID 174843363
2-[(4-butylphenyl)sulfonylamino]benzamide
CID 3869387
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882
4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid
CID 154453322
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
2-(benzenesulfonamido)-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100620253
2-methyl-2-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119199358

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid (CID 174843330) is 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid is CCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is AUFQTLTVKUBZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-7-19(23)17-8-5-6-9-18(17)22-28(26,27)16-12-10-15(11-13-16)14-21(2,3)20(24)25/h5-6,8-13,22H,4,7,14H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 403.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-butanoylphenyl)sulfamoyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174843330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).