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

C32H27FN4O4S — CID 22187518

IUPAC4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C32H27FN4O4S/c1-20(30(39)35-24-13-11-21(12-14-24)29(34)38)42-26-17-15-25(16-18-26)36-32(41)28(19-23-9-5-6-10-27(23)33)37-31(40)22-7-3-2-4-8-22/h2-20H,1H3,(H2,34,38)(H,35,39)(H,36,41)(H,37,40)/b28-19-
InChIKeyNWJOLUUQOMFYCV-USHMODERSA-N
MW582.66 g/mol
LogP5.45
Rot. Bonds10

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

4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (PubChem CID 22187518) has the molecular formula C32H27FN4O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
PubChem CID22187518
Molecular FormulaC32H27FN4O4S
Molecular Weight582.66 g/mol
Exact Mass582.17
IUPAC Name4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C32H27FN4O4S/c1-20(30(39)35-24-13-11-21(12-14-24)29(34)38)42-26-17-15-25(16-18-26)36-32(41)28(19-23-9-5-6-10-27(23)33)37-31(40)22-7-3-2-4-8-22/h2-20H,1H3,(H2,34,38)(H,35,39)(H,36,41)(H,37,40)/b28-19-
InChIKeyNWJOLUUQOMFYCV-USHMODERSA-N
XLogP5.45
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.45
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-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187486
4-[2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21383560
N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714478
N-[(Z)-1-(2-fluorophenyl)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187494
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310233
4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22189408
3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187509
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594
N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310245
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 124558371
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
4-[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 19310555

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (CID 22187518) is 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.
What is the SMILES notation for 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The canonical SMILES for 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
The InChIKey is NWJOLUUQOMFYCV-USHMODERSA-N. The full InChI is InChI=1S/C32H27FN4O4S/c1-20(30(39)35-24-13-11-21(12-14-24)29(34)38)42-26-17-15-25(16-18-26)36-32(41)28(19-23-9-5-6-10-27(23)33)37-31(40)22-7-3-2-4-8-22/h2-20H,1H3,(H2,34,38)(H,35,39)(H,36,41)(H,37,40)/b28-19-.
What are the key properties of 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?
4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide has a molecular weight of 582.66 g/mol, XLogP of 5.45, 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-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 22187518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).