2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid

C18H19F3N2O6S2 — CID 174875387

IUPAC2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESCC(C(=O)O)C(Cc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3N2O6S2/c1-11(17(24)25)15(9-12-5-3-2-4-6-12)23-14-8-7-13(31(22,28)29)10-16(14)30(26,27)18(19,20)21/h2-8,10-11,15,23H,9H2,1H3,(H,24,25)(H2,22,28,29)
InChIKeyGEFVOKLHJXJTIT-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.37
Rot. Bonds8

About 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid

2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid (PubChem CID 174875387) has the molecular formula C18H19F3N2O6S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
PubChem CID174875387
Molecular FormulaC18H19F3N2O6S2
Molecular Weight480.49 g/mol
Exact Mass480.06
IUPAC Name2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESCC(C(=O)O)C(Cc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3N2O6S2/c1-11(17(24)25)15(9-12-5-3-2-4-6-12)23-14-8-7-13(31(22,28)29)10-16(14)30(26,27)18(19,20)21/h2-8,10-11,15,23H,9H2,1H3,(H,24,25)(H2,22,28,29)
InChIKeyGEFVOKLHJXJTIT-UHFFFAOYSA-N
XLogP2.37
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The IUPAC name of 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid (CID 174875387) is 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid.
What is the SMILES notation for 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The canonical SMILES for 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid is CC(C(=O)O)C(Cc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The InChIKey is GEFVOKLHJXJTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O6S2/c1-11(17(24)25)15(9-12-5-3-2-4-6-12)23-14-8-7-13(31(22,28)29)10-16(14)30(26,27)18(19,20)21/h2-8,10-11,15,23H,9H2,1H3,(H,24,25)(H2,22,28,29).
What are the key properties of 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid has a molecular weight of 480.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid is sourced from PubChem (CID 174875387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).