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

C25H22ClF3N2O5S — CID 18682796

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESO=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF3N2O5S/c26-20-11-5-16(6-12-20)17-7-13-21(14-8-17)37(35,36)31-22(24(33)34)2-1-15-30-23(32)18-3-9-19(10-4-18)25(27,28)29/h3-14,22,31H,1-2,15H2,(H,30,32)(H,33,34)
InChIKeyZYKITJZXCDJFAM-UHFFFAOYSA-N
MW554.97 g/mol
LogP4.97
Rot. Bonds10

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

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid (PubChem CID 18682796) 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-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid
PubChem CID18682796
Molecular FormulaC25H22ClF3N2O5S
Molecular Weight554.97 g/mol
Exact Mass554.09
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESO=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22ClF3N2O5S/c26-20-11-5-16(6-12-20)17-7-13-21(14-8-17)37(35,36)31-22(24(33)34)2-1-15-30-23(32)18-3-9-19(10-4-18)25(27,28)29/h3-14,22,31H,1-2,15H2,(H,30,32)(H,33,34)
InChIKeyZYKITJZXCDJFAM-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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Related Compounds

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
CID 54390912
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 18682766
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid
CID 18682789
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
CID 18682745
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 54293775
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 18682739
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
CID 18682756
5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
CID 18682835
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 59879555
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid (CID 18682796) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid is O=C(NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The InChIKey is ZYKITJZXCDJFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O5S/c26-20-11-5-16(6-12-20)17-7-13-21(14-8-17)37(35,36)31-22(24(33)34)2-1-15-30-23(32)18-3-9-19(10-4-18)25(27,28)29/h3-14,22,31H,1-2,15H2,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(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-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 18682796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).