(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C29H22Cl2N2O2S — CID 21168530

IUPAC(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C29H22Cl2N2O2S/c30-25-17-14-23(19-26(25)31)33-29(35)28(21-9-5-2-6-10-21)36-24-15-12-22(13-16-24)32-27(34)18-11-20-7-3-1-4-8-20/h1-19,28H,(H,32,34)(H,33,35)/b18-11+
InChIKeyYYFXCKPUZSNQJP-WOJGMQOQSA-N
MW533.48 g/mol
LogP8.12
Rot. Bonds8

About (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 21168530) has the molecular formula C29H22Cl2N2O2S and a molecular weight of 533.48 g/mol. Its IUPAC name is (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID21168530
Molecular FormulaC29H22Cl2N2O2S
Molecular Weight533.48 g/mol
Exact Mass532.08
IUPAC Name(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C29H22Cl2N2O2S/c30-25-17-14-23(19-26(25)31)33-29(35)28(21-9-5-2-6-10-21)36-24-15-12-22(13-16-24)32-27(34)18-11-20-7-3-1-4-8-20/h1-19,28H,(H,32,34)(H,33,35)/b18-11+
InChIKeyYYFXCKPUZSNQJP-WOJGMQOQSA-N
XLogP8.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 58.12
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-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23096846
ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 21168759
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168696
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902050

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 21168530) is (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is YYFXCKPUZSNQJP-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H22Cl2N2O2S/c30-25-17-14-23(19-26(25)31)33-29(35)28(21-9-5-2-6-10-21)36-24-15-12-22(13-16-24)32-27(34)18-11-20-7-3-1-4-8-20/h1-19,28H,(H,32,34)(H,33,35)/b18-11+.
What are the key properties of (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 533.48 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 21168530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).