3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid

C27H29NO7S2 — CID 146319173

IUPAC3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/CCCOc2ccccc2CCC(=O)O)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29NO7S2/c1-36(31,32)26-17-15-21(20-24(26)28-37(33,34)23-12-5-2-6-13-23)10-4-3-9-19-35-25-14-8-7-11-22(25)16-18-27(29)30/h2,4-8,10-15,17,20,28H,3,9,16,18-19H2,1H3,(H,29,30)/b10-4+
InChIKeyWQMJLWMVSVVZSD-ONNFQVAWSA-N
MW543.66 g/mol
LogP4.78
Rot. Bonds13

About 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid

3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid (PubChem CID 146319173) has the molecular formula C27H29NO7S2 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
PubChem CID146319173
Molecular FormulaC27H29NO7S2
Molecular Weight543.66 g/mol
Exact Mass543.14
IUPAC Name3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/CCCOc2ccccc2CCC(=O)O)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29NO7S2/c1-36(31,32)26-17-15-21(20-24(26)28-37(33,34)23-12-5-2-6-13-23)10-4-3-9-19-35-25-14-8-7-11-22(25)16-18-27(29)30/h2,4-8,10-15,17,20,28H,3,9,16,18-19H2,1H3,(H,29,30)/b10-4+
InChIKeyWQMJLWMVSVVZSD-ONNFQVAWSA-N
XLogP4.78
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]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

propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063
3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
CID 146319030
3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319133
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
CID 153399412
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598031
N-(benzenesulfonyl)-3-(2-ethoxyphenyl)propanamide
CID 87011276
3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
CID 146319095
3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid
CID 150938866
3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid
CID 153399395
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid (CID 146319173) is 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid is CS(=O)(=O)c1ccc(/C=C/CCCOc2ccccc2CCC(=O)O)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid?
The InChIKey is WQMJLWMVSVVZSD-ONNFQVAWSA-N. The full InChI is InChI=1S/C27H29NO7S2/c1-36(31,32)26-17-15-21(20-24(26)28-37(33,34)23-12-5-2-6-13-23)10-4-3-9-19-35-25-14-8-7-11-22(25)16-18-27(29)30/h2,4-8,10-15,17,20,28H,3,9,16,18-19H2,1H3,(H,29,30)/b10-4+.
What are the key properties of 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid?
3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid has a molecular weight of 543.66 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 146319173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).