benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate

C33H30N2O7S — CID 5350044

IUPACbenzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H30N2O7S/c1-24-12-18-29(19-13-24)43(39,40)42-28-16-14-25(15-17-28)22-30(35-32(37)27-10-6-3-7-11-27)33(38)34-21-20-31(36)41-23-26-8-4-2-5-9-26/h2-19,22H,20-21,23H2,1H3,(H,34,38)(H,35,37)/b30-22+
InChIKeyULDDPPMVGFXSIM-JBASAIQMSA-N
MW598.68 g/mol
LogP4.78
Rot. Bonds12

About benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate

benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate (PubChem CID 5350044) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate
PubChem CID5350044
Molecular FormulaC33H30N2O7S
Molecular Weight598.68 g/mol
Exact Mass598.18
IUPAC Namebenzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H30N2O7S/c1-24-12-18-29(19-13-24)43(39,40)42-28-16-14-25(15-17-28)22-30(35-32(37)27-10-6-3-7-11-27)33(38)34-21-20-31(36)41-23-26-8-4-2-5-9-26/h2-19,22H,20-21,23H2,1H3,(H,34,38)(H,35,37)/b30-22+
InChIKeyULDDPPMVGFXSIM-JBASAIQMSA-N
XLogP4.78
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
[4-[(Z)-2-benzamido-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl] ethanesulfonate
CID 88640018
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate (CID 5350044) is benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate?
The InChIKey is ULDDPPMVGFXSIM-JBASAIQMSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-24-12-18-29(19-13-24)43(39,40)42-28-16-14-25(15-17-28)22-30(35-32(37)27-10-6-3-7-11-27)33(38)34-21-20-31(36)41-23-26-8-4-2-5-9-26/h2-19,22H,20-21,23H2,1H3,(H,34,38)(H,35,37)/b30-22+.
What are the key properties of benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate?
benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 598.68 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 5350044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).