3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid

C29H33NO6S — CID 15435855

IUPAC3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CCC(=O)O)cc1
InChIInChI=1S/C29H33NO6S/c1-22-8-16-27(17-9-22)37(33,34)30-25-13-18-28(24(21-25)12-19-29(31)32)36-20-6-4-3-5-7-23-10-14-26(35-2)15-11-23/h5,7-11,13-18,21,30H,3-4,6,12,19-20H2,1-2H3,(H,31,32)/b7-5+
InChIKeyBPODFFHSIHAOAV-FNORWQNLSA-N
MW523.65 g/mol
LogP6.08
Rot. Bonds14

About 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid

3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 15435855) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID15435855
Molecular FormulaC29H33NO6S
Molecular Weight523.65 g/mol
Exact Mass523.20
IUPAC Name3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CCC(=O)O)cc1
InChIInChI=1S/C29H33NO6S/c1-22-8-16-27(17-9-22)37(33,34)30-25-13-18-28(24(21-25)12-19-29(31)32)36-20-6-4-3-5-7-23-10-14-26(35-2)15-11-23/h5,7-11,13-18,21,30H,3-4,6,12,19-20H2,1-2H3,(H,31,32)/b7-5+
InChIKeyBPODFFHSIHAOAV-FNORWQNLSA-N
XLogP6.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54119134
3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598038
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
CID 19911630
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319173
3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-6-(4-methylsulfanylphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598021
N-(3-ethyl-4-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 110777211
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
N-[3-fluoro-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371317
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid (CID 15435855) is 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is BPODFFHSIHAOAV-FNORWQNLSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-22-8-16-27(17-9-22)37(33,34)30-25-13-18-28(24(21-25)12-19-29(31)32)36-20-6-4-3-5-7-23-10-14-26(35-2)15-11-23/h5,7-11,13-18,21,30H,3-4,6,12,19-20H2,1-2H3,(H,31,32)/b7-5+.
What are the key properties of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 523.65 g/mol, XLogP of 6.08, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 15435855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).