2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid

C25H22ClF3N2O5S — CID 18682766

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESO=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N2O5S/c26-18-11-7-16(8-12-18)17-9-13-19(14-10-17)37(35,36)31-22(24(33)34)6-3-15-30-23(32)20-4-1-2-5-21(20)25(27,28)29/h1-2,4-5,7-14,22,31H,3,6,15H2,(H,30,32)(H,33,34)
InChIKeyVIUZOIALJSULDD-UHFFFAOYSA-N
MW554.97 g/mol
LogP4.97
Rot. Bonds10

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid (PubChem CID 18682766) has the molecular formula C25H22ClF3N2O5S and a molecular weight of 554.97 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
PubChem CID18682766
Molecular FormulaC25H22ClF3N2O5S
Molecular Weight554.97 g/mol
Exact Mass554.09
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESO=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N2O5S/c26-18-11-7-16(8-12-18)17-9-13-19(14-10-17)37(35,36)31-22(24(33)34)6-3-15-30-23(32)20-4-1-2-5-21(20)25(27,28)29/h1-2,4-5,7-14,22,31H,3,6,15H2,(H,30,32)(H,33,34)
InChIKeyVIUZOIALJSULDD-UHFFFAOYSA-N
XLogP4.97
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.97
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid (CID 18682766) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid is O=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The InChIKey is VIUZOIALJSULDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O5S/c26-18-11-7-16(8-12-18)17-9-13-19(14-10-17)37(35,36)31-22(24(33)34)6-3-15-30-23(32)20-4-1-2-5-21(20)25(27,28)29/h1-2,4-5,7-14,22,31H,3,6,15H2,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid has a molecular weight of 554.97 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 18682766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).