(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid

C18H19F3N2O6S3 — CID 162434539

IUPAC(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid
SMILESCC(Sc1ccccc1)[C@@H](CC(=O)O)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3N2O6S3/c1-11(30-12-5-3-2-4-6-12)15(10-17(24)25)23-14-8-7-13(32(22,28)29)9-16(14)31(26,27)18(19,20)21/h2-9,11,15,23H,10H2,1H3,(H,24,25)(H2,22,28,29)/t11?,15-/m1/s1
InChIKeyHQVBCOWSHHXWHQ-JOPIAHFSSA-N
MW512.55 g/mol
LogP3.06
Rot. Bonds9

About (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid

(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid (PubChem CID 162434539) has the molecular formula C18H19F3N2O6S3 and a molecular weight of 512.55 g/mol. Its IUPAC name is (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid
PubChem CID162434539
Molecular FormulaC18H19F3N2O6S3
Molecular Weight512.55 g/mol
Exact Mass512.04
IUPAC Name(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid
SMILESCC(Sc1ccccc1)[C@@H](CC(=O)O)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3N2O6S3/c1-11(30-12-5-3-2-4-6-12)15(10-17(24)25)23-14-8-7-13(32(22,28)29)9-16(14)31(26,27)18(19,20)21/h2-9,11,15,23H,10H2,1H3,(H,24,25)(H2,22,28,29)/t11?,15-/m1/s1
InChIKeyHQVBCOWSHHXWHQ-JOPIAHFSSA-N
XLogP3.06
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid?
The IUPAC name of (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid (CID 162434539) is (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid.
What is the SMILES notation for (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid?
The canonical SMILES for (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid is CC(Sc1ccccc1)[C@@H](CC(=O)O)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid?
The InChIKey is HQVBCOWSHHXWHQ-JOPIAHFSSA-N. The full InChI is InChI=1S/C18H19F3N2O6S3/c1-11(30-12-5-3-2-4-6-12)15(10-17(24)25)23-14-8-7-13(32(22,28)29)9-16(14)31(26,27)18(19,20)21/h2-9,11,15,23H,10H2,1H3,(H,24,25)(H2,22,28,29)/t11?,15-/m1/s1.
What are the key properties of (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid?
(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid has a molecular weight of 512.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]pentanoic acid is sourced from PubChem (CID 162434539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).