3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid

C29H25F3N2O5S — CID 174487992

IUPAC3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NC(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C29H25F3N2O5S/c30-29(31,32)28(17-15-23(16-18-28)21-9-5-2-6-10-21)27(37)34-25(26(35)36)19-33-40(38,39)24-13-11-22(12-14-24)20-7-3-1-4-8-20/h1-17,25,33H,18-19H2,(H,34,37)(H,35,36)
InChIKeyQPCGKUQDNYHQGI-UHFFFAOYSA-N
MW570.59 g/mol
LogP4.79
Rot. Bonds9

About 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid

3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid (PubChem CID 174487992) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid
PubChem CID174487992
Molecular FormulaC29H25F3N2O5S
Molecular Weight570.59 g/mol
Exact Mass570.14
IUPAC Name3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NC(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C29H25F3N2O5S/c30-29(31,32)28(17-15-23(16-18-28)21-9-5-2-6-10-21)27(37)34-25(26(35)36)19-33-40(38,39)24-13-11-22(12-14-24)20-7-3-1-4-8-20/h1-17,25,33H,18-19H2,(H,34,37)(H,35,36)
InChIKeyQPCGKUQDNYHQGI-UHFFFAOYSA-N
XLogP4.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid (CID 174487992) is 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid is O=C(O)C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NC(=O)C1(C(F)(F)F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid?
The InChIKey is QPCGKUQDNYHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c30-29(31,32)28(17-15-23(16-18-28)21-9-5-2-6-10-21)27(37)34-25(26(35)36)19-33-40(38,39)24-13-11-22(12-14-24)20-7-3-1-4-8-20/h1-17,25,33H,18-19H2,(H,34,37)(H,35,36).
What are the key properties of 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid?
3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid has a molecular weight of 570.59 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylphenyl)sulfonylamino]-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174487992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).