propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate

C29H33NO5S — CID 146319063

IUPACpropan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccccc1OCCC/C=C\c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H33NO5S/c1-23(2)35-29(31)20-19-25-14-8-9-18-28(25)34-21-10-4-5-12-24-13-11-15-26(22-24)30-36(32,33)27-16-6-3-7-17-27/h3,5-9,11-18,22-23,30H,4,10,19-21H2,1-2H3/b12-5-
InChIKeyFVXDUHXRQTZPDA-XGICHPGQSA-N
MW507.65 g/mol
LogP6.24
Rot. Bonds13

About propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate

propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate (PubChem CID 146319063) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
PubChem CID146319063
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Namepropan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccccc1OCCC/C=C\c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H33NO5S/c1-23(2)35-29(31)20-19-25-14-8-9-18-28(25)34-21-10-4-5-12-24-13-11-15-26(22-24)30-36(32,33)27-16-6-3-7-17-27/h3,5-9,11-18,22-23,30H,4,10,19-21H2,1-2H3/b12-5-
InChIKeyFVXDUHXRQTZPDA-XGICHPGQSA-N
XLogP6.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
CID 153399412
3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
CID 146319030
3-[2-[(E)-5-[3-(benzenesulfonamido)-4-methylsulfonylphenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319173
3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319133
propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate
CID 175545297
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
N-[3-(4,5-dihydroxypent-1-enyl)phenyl]benzenesulfonamide
CID 146319188
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-[(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 15435855
N-[3-[(E)-3-hydroxy-4-phenoxybut-1-enyl]phenyl]benzenesulfonamide
CID 175145699
3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
CID 146319095
N-[3-(benzenesulfonamido)phenyl]-4-(2-bromophenoxy)butanamide
CID 55840132
propan-2-yl 3-[2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]propanoate
CID 146319161

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate (CID 146319063) is propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate is CC(C)OC(=O)CCc1ccccc1OCCC/C=C\c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate?
The InChIKey is FVXDUHXRQTZPDA-XGICHPGQSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-23(2)35-29(31)20-19-25-14-8-9-18-28(25)34-21-10-4-5-12-24-13-11-15-26(22-24)30-36(32,33)27-16-6-3-7-17-27/h3,5-9,11-18,22-23,30H,4,10,19-21H2,1-2H3/b12-5-.
What are the key properties of propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate?
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate has a molecular weight of 507.65 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate is sourced from PubChem (CID 146319063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).