3-methyl-4-(2-sulfamoylanilino)butanoic acid

C11H16N2O4S — CID 81065364

IUPAC3-methyl-4-(2-sulfamoylanilino)butanoic acid
SMILESCC(CNc1ccccc1S(N)(=O)=O)CC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-8(6-11(14)15)7-13-9-4-2-3-5-10(9)18(12,16)17/h2-5,8,13H,6-7H2,1H3,(H,14,15)(H2,12,16,17)
InChIKeyMCPGQZMCLFRRBF-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.86
Rot. Bonds6

About 3-methyl-4-(2-sulfamoylanilino)butanoic acid

3-methyl-4-(2-sulfamoylanilino)butanoic acid (PubChem CID 81065364) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-methyl-4-(2-sulfamoylanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-sulfamoylanilino)butanoic acid
PubChem CID81065364
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-methyl-4-(2-sulfamoylanilino)butanoic acid
SMILESCC(CNc1ccccc1S(N)(=O)=O)CC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-8(6-11(14)15)7-13-9-4-2-3-5-10(9)18(12,16)17/h2-5,8,13H,6-7H2,1H3,(H,14,15)(H2,12,16,17)
InChIKeyMCPGQZMCLFRRBF-UHFFFAOYSA-N
XLogP0.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
2-(2-methylbutylamino)benzenesulfonamide
CID 62692672
2-hydroxy-3-(2-sulfamoylanilino)propanamide
CID 106170840
2-(2,2-difluoroethylamino)benzenesulfonamide
CID 115407559
2-(2-sulfamoylanilino)propanoic acid
CID 43468805
1-propan-2-yl-3-(2-sulfamoylphenyl)urea
CID 61131721
2-(3-methylbutylamino)benzenesulfonamide
CID 43454227
2-[(2-amino-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107159038
2-methyl-3-oxo-3-(2-sulfamoylanilino)propanoic acid
CID 114898170
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519
2-(2,3-dimethoxypropylamino)benzenesulfonamide
CID 114100732
2-[(2-sulfamoylphenyl)carbamoyl]butanoic acid
CID 91215602

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-sulfamoylanilino)butanoic acid?
The IUPAC name of 3-methyl-4-(2-sulfamoylanilino)butanoic acid (CID 81065364) is 3-methyl-4-(2-sulfamoylanilino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2-sulfamoylanilino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2-sulfamoylanilino)butanoic acid is CC(CNc1ccccc1S(N)(=O)=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-sulfamoylanilino)butanoic acid?
The InChIKey is MCPGQZMCLFRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8(6-11(14)15)7-13-9-4-2-3-5-10(9)18(12,16)17/h2-5,8,13H,6-7H2,1H3,(H,14,15)(H2,12,16,17).
What are the key properties of 3-methyl-4-(2-sulfamoylanilino)butanoic acid?
3-methyl-4-(2-sulfamoylanilino)butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-sulfamoylanilino)butanoic acid is sourced from PubChem (CID 81065364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).