N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C32H29FN2O2S — CID 22784194

IUPACN-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCc3ccccc3F)cc2)cc1
InChIInChI=1S/C32H29FN2O2S/c1-22(2)24-14-12-23(13-15-24)20-30(35-31(36)25-8-4-3-5-9-25)32(37)34-27-16-18-28(19-17-27)38-21-26-10-6-7-11-29(26)33/h3-20,22H,21H2,1-2H3,(H,34,37)(H,35,36)/b30-20-
InChIKeyPZKXMOAZDFYZBG-COEJQBHMSA-N
MW524.66 g/mol
LogP7.65
Rot. Bonds9

About N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784194) has the molecular formula C32H29FN2O2S and a molecular weight of 524.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID22784194
Molecular FormulaC32H29FN2O2S
Molecular Weight524.66 g/mol
Exact Mass524.19
IUPAC NameN-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCc3ccccc3F)cc2)cc1
InChIInChI=1S/C32H29FN2O2S/c1-22(2)24-14-12-23(13-15-24)20-30(35-31(36)25-8-4-3-5-9-25)32(37)34-27-16-18-28(19-17-27)38-21-26-10-6-7-11-29(26)33/h3-20,22H,21H2,1-2H3,(H,34,37)(H,35,36)/b30-20-
InChIKeyPZKXMOAZDFYZBG-COEJQBHMSA-N
XLogP7.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
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CID 22784394
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
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188093
4-[2-[4-[[(Z)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
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CID 22787654
N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188250
N-[(Z)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190144
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300464
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384380
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22783738

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22784194) is N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCc3ccccc3F)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is PZKXMOAZDFYZBG-COEJQBHMSA-N. The full InChI is InChI=1S/C32H29FN2O2S/c1-22(2)24-14-12-23(13-15-24)20-30(35-31(36)25-8-4-3-5-9-25)32(37)34-27-16-18-28(19-17-27)38-21-26-10-6-7-11-29(26)33/h3-20,22H,21H2,1-2H3,(H,34,37)(H,35,36)/b30-20-.
What are the key properties of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 524.66 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).