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

C17H17F3N2O6S2 — CID 174768774

IUPAC4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESNS(=O)(=O)c1ccc(NC(CC(=O)O)Cc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O6S2/c18-17(19,20)29(25,26)15-10-13(30(21,27)28)6-7-14(15)22-12(9-16(23)24)8-11-4-2-1-3-5-11/h1-7,10,12,22H,8-9H2,(H,23,24)(H2,21,27,28)
InChIKeyKDUKJAGVUGDIEN-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.13
Rot. Bonds8

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

4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid (PubChem CID 174768774) has the molecular formula C17H17F3N2O6S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
PubChem CID174768774
Molecular FormulaC17H17F3N2O6S2
Molecular Weight466.46 g/mol
Exact Mass466.05
IUPAC Name4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESNS(=O)(=O)c1ccc(NC(CC(=O)O)Cc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O6S2/c18-17(19,20)29(25,26)15-10-13(30(21,27)28)6-7-14(15)22-12(9-16(23)24)8-11-4-2-1-3-5-11/h1-7,10,12,22H,8-9H2,(H,23,24)(H2,21,27,28)
InChIKeyKDUKJAGVUGDIEN-UHFFFAOYSA-N
XLogP2.13
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The IUPAC name of 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid (CID 174768774) is 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid.
What is the SMILES notation for 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The canonical SMILES for 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid is NS(=O)(=O)c1ccc(NC(CC(=O)O)Cc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The InChIKey is KDUKJAGVUGDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O6S2/c18-17(19,20)29(25,26)15-10-13(30(21,27)28)6-7-14(15)22-12(9-16(23)24)8-11-4-2-1-3-5-11/h1-7,10,12,22H,8-9H2,(H,23,24)(H2,21,27,28).
What are the key properties of 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid has a molecular weight of 466.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid is sourced from PubChem (CID 174768774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).