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

C17H17F3N2O6S3 — CID 142792244

IUPAC(3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESNS(=O)(=O)c1ccc(N[C@H](CSc2ccccc2)CC(=O)O)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O6S3/c18-17(19,20)30(25,26)15-9-13(31(21,27)28)6-7-14(15)22-11(8-16(23)24)10-29-12-4-2-1-3-5-12/h1-7,9,11,22H,8,10H2,(H,23,24)(H2,21,27,28)/t11-/m0/s1
InChIKeyLYMRAYAIEBJPKK-NSHDSACASA-N
MW498.53 g/mol
LogP2.67
Rot. Bonds9

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

(3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid (PubChem CID 142792244) has the molecular formula C17H17F3N2O6S3 and a molecular weight of 498.53 g/mol. Its IUPAC name is (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
PubChem CID142792244
Molecular FormulaC17H17F3N2O6S3
Molecular Weight498.53 g/mol
Exact Mass498.02
IUPAC Name(3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid
SMILESNS(=O)(=O)c1ccc(N[C@H](CSc2ccccc2)CC(=O)O)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O6S3/c18-17(19,20)30(25,26)15-9-13(31(21,27)28)6-7-14(15)22-11(8-16(23)24)10-29-12-4-2-1-3-5-12/h1-7,9,11,22H,8,10H2,(H,23,24)(H2,21,27,28)/t11-/m0/s1
InChIKeyLYMRAYAIEBJPKK-NSHDSACASA-N
XLogP2.67
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The IUPAC name of (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid (CID 142792244) is (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid.
What is the SMILES notation for (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The canonical SMILES for (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid is NS(=O)(=O)c1ccc(N[C@H](CSc2ccccc2)CC(=O)O)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
The InChIKey is LYMRAYAIEBJPKK-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F3N2O6S3/c18-17(19,20)30(25,26)15-9-13(31(21,27)28)6-7-14(15)22-11(8-16(23)24)10-29-12-4-2-1-3-5-12/h1-7,9,11,22H,8,10H2,(H,23,24)(H2,21,27,28)/t11-/m0/s1.
What are the key properties of (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid?
(3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid has a molecular weight of 498.53 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butanoic acid is sourced from PubChem (CID 142792244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).