2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C32H28N4O4S — CID 19313508

IUPAC2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESCc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccccc3C(N)=O)c2)c1
InChIInChI=1S/C32H28N4O4S/c1-21-9-7-10-22(17-21)18-28(36-31(39)23-11-3-2-4-12-23)32(40)34-24-13-8-14-25(19-24)41-20-29(37)35-27-16-6-5-15-26(27)30(33)38/h2-19H,20H2,1H3,(H2,33,38)(H,34,40)(H,35,37)(H,36,39)/b28-18+
InChIKeyXVOUHVSSFGVKLU-MTDXEUNCSA-N
MW564.67 g/mol
LogP5.23
Rot. Bonds10

About 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 19313508) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID19313508
Molecular FormulaC32H28N4O4S
Molecular Weight564.67 g/mol
Exact Mass564.18
IUPAC Name2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESCc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccccc3C(N)=O)c2)c1
InChIInChI=1S/C32H28N4O4S/c1-21-9-7-10-22(17-21)18-28(36-31(39)23-11-3-2-4-12-23)32(40)34-24-13-8-14-25(19-24)41-20-29(37)35-27-16-6-5-15-26(27)30(33)38/h2-19H,20H2,1H3,(H2,33,38)(H,34,40)(H,35,37)(H,36,39)/b28-18+
InChIKeyXVOUHVSSFGVKLU-MTDXEUNCSA-N
XLogP5.23
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19312644
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313483
2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19307172
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313481
N-[(E)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313485
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189878
N-[(E)-3-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313470
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314902
N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312316
N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321069
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314901

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 19313508) is 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccccc3C(N)=O)c2)c1.
What is the InChIKey of 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is XVOUHVSSFGVKLU-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-21-9-7-10-22(17-21)18-28(36-31(39)23-11-3-2-4-12-23)32(40)34-24-13-8-14-25(19-24)41-20-29(37)35-27-16-6-5-15-26(27)30(33)38/h2-19H,20H2,1H3,(H2,33,38)(H,34,40)(H,35,37)(H,36,39)/b28-18+.
What are the key properties of 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 564.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 19313508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).