N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H21N3O2S — CID 19300882

IUPACN-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC#N)c2)cc1
InChIInChI=1S/C25H21N3O2S/c1-18-10-12-19(13-11-18)16-23(28-24(29)20-6-3-2-4-7-20)25(30)27-21-8-5-9-22(17-21)31-15-14-26/h2-13,16-17H,15H2,1H3,(H,27,30)(H,28,29)/b23-16+
InChIKeyRODMOHRTRNPROQ-XQNSMLJCSA-N
MW427.53 g/mol
LogP5.02
Rot. Bonds7

About N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300882) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300882
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC NameN-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC#N)c2)cc1
InChIInChI=1S/C25H21N3O2S/c1-18-10-12-19(13-11-18)16-23(28-24(29)20-6-3-2-4-7-20)25(30)27-21-8-5-9-22(17-21)31-15-14-26/h2-13,16-17H,15H2,1H3,(H,27,30)(H,28,29)/b23-16+
InChIKeyRODMOHRTRNPROQ-XQNSMLJCSA-N
XLogP5.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300515
N-[(E)-3-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300897
N-[(E)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312601
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19300796
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301636
N-[(E)-3-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312618
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19313785
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300882) is N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC#N)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RODMOHRTRNPROQ-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-18-10-12-19(13-11-18)16-23(28-24(29)20-6-3-2-4-7-20)25(30)27-21-8-5-9-22(17-21)31-15-14-26/h2-13,16-17H,15H2,1H3,(H,27,30)(H,28,29)/b23-16+.
What are the key properties of N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).