3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid

C25H25NO6S — CID 146319030

IUPAC3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCC(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25NO6S/c27-22(18-32-24-12-5-4-8-20(24)14-16-25(28)29)15-13-19-7-6-9-21(17-19)26-33(30,31)23-10-2-1-3-11-23/h1-13,15,17,22,26-27H,14,16,18H2,(H,28,29)/b15-13+
InChIKeyRGKMEAOZQNYECW-FYWRMAATSA-N
MW467.54 g/mol
LogP3.96
Rot. Bonds11

About 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid

3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid (PubChem CID 146319030) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
PubChem CID146319030
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCC(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25NO6S/c27-22(18-32-24-12-5-4-8-20(24)14-16-25(28)29)15-13-19-7-6-9-21(17-19)26-33(30,31)23-10-2-1-3-11-23/h1-13,15,17,22,26-27H,14,16,18H2,(H,28,29)/b15-13+
InChIKeyRGKMEAOZQNYECW-FYWRMAATSA-N
XLogP3.96
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
CID 153399412
N-[3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]phenyl]benzenesulfonamide
CID 175145699
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063
3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
CID 146319095
3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319173
N-[3-(4,5-dihydroxypent-1-enyl)phenyl]benzenesulfonamide
CID 146319188
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid
CID 146319060
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
CID 21253509
N-[3-(benzenesulfonamido)phenyl]-3-(2-hydroxyphenyl)propanamide
CID 55721517
3-[2-(2-fluoropropoxy)phenyl]propanoic acid
CID 84614665
N-[3-[(E,3R)-3-hydroxy-5-phenoxypent-1-enyl]phenyl]cyclopentanesulfonamide
CID 175359261

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid (CID 146319030) is 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCC(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid?
The InChIKey is RGKMEAOZQNYECW-FYWRMAATSA-N. The full InChI is InChI=1S/C25H25NO6S/c27-22(18-32-24-12-5-4-8-20(24)14-16-25(28)29)15-13-19-7-6-9-21(17-19)26-33(30,31)23-10-2-1-3-11-23/h1-13,15,17,22,26-27H,14,16,18H2,(H,28,29)/b15-13+.
What are the key properties of 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid?
3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid has a molecular weight of 467.54 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 146319030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).