4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide

C32H28N4O4S — CID 21383560

IUPAC4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C32H28N4O4S/c1-21(30(38)34-25-14-12-23(13-15-25)29(33)37)41-27-18-16-26(17-19-27)35-32(40)28(20-22-8-4-2-5-9-22)36-31(39)24-10-6-3-7-11-24/h2-21H,1H3,(H2,33,37)(H,34,38)(H,35,40)(H,36,39)/b28-20-
InChIKeyKHJLBBWWPAASNR-RRAHZORUSA-N
MW564.67 g/mol
LogP5.31
Rot. Bonds10

About 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide

4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (PubChem CID 21383560) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
PubChem CID21383560
Molecular FormulaC32H28N4O4S
Molecular Weight564.67 g/mol
Exact Mass564.18
IUPAC Name4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C32H28N4O4S/c1-21(30(38)34-25-14-12-23(13-15-25)29(33)37)41-27-18-16-26(17-19-27)35-32(40)28(20-22-8-4-2-5-9-22)36-31(39)24-10-6-3-7-11-24/h2-21H,1H3,(H2,33,37)(H,34,38)(H,35,40)(H,36,39)/b28-20-
InChIKeyKHJLBBWWPAASNR-RRAHZORUSA-N
XLogP5.31
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 ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide with MolForge

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Related Compounds

4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22187518
4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22189408
4-[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 19310555
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22188140
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190034
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188504
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188714
N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189996
N-[(Z)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19713391
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188092

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (CID 21383560) is 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.
What is the SMILES notation for 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The canonical SMILES for 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The InChIKey is KHJLBBWWPAASNR-RRAHZORUSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-21(30(38)34-25-14-12-23(13-15-25)29(33)37)41-27-18-16-26(17-19-27)35-32(40)28(20-22-8-4-2-5-9-22)36-31(39)24-10-6-3-7-11-24/h2-21H,1H3,(H2,33,37)(H,34,38)(H,35,40)(H,36,39)/b28-20-.
What are the key properties of 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide has a molecular weight of 564.67 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 21383560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).