2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid

C25H23NO5S — CID 10742142

IUPAC2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23NO5S/c1-31-22-15-11-20(12-16-22)21-13-17-23(18-14-21)32(29,30)26-24(25(27)28)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-18,24,26H,9-10H2,1H3,(H,27,28)
InChIKeyPMHIYNQSFXKIMZ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.73
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid

2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid (PubChem CID 10742142) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid
PubChem CID10742142
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23NO5S/c1-31-22-15-11-20(12-16-22)21-13-17-23(18-14-21)32(29,30)26-24(25(27)28)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-18,24,26H,9-10H2,1H3,(H,27,28)
InChIKeyPMHIYNQSFXKIMZ-UHFFFAOYSA-N
XLogP3.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid (CID 10742142) is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid?
The InChIKey is PMHIYNQSFXKIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-31-22-15-11-20(12-16-22)21-13-17-23(18-14-21)32(29,30)26-24(25(27)28)10-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-18,24,26H,9-10H2,1H3,(H,27,28).
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid?
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid has a molecular weight of 449.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-phenylhex-4-ynoic acid is sourced from PubChem (CID 10742142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).