N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C29H22Cl2N2O2S — CID 19300314

IUPACN-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCc2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C29H22Cl2N2O2S/c30-25-16-7-13-22(27(25)31)17-26(33-28(34)21-11-5-2-6-12-21)29(35)32-23-14-8-15-24(18-23)36-19-20-9-3-1-4-10-20/h1-18H,19H2,(H,32,35)(H,33,34)/b26-17+
InChIKeyAWAJDWNUKMHPBU-YZSQISJMSA-N
MW533.48 g/mol
LogP7.70
Rot. Bonds8

About N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300314) has the molecular formula C29H22Cl2N2O2S and a molecular weight of 533.48 g/mol. Its IUPAC name is N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300314
Molecular FormulaC29H22Cl2N2O2S
Molecular Weight533.48 g/mol
Exact Mass532.08
IUPAC NameN-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCc2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C29H22Cl2N2O2S/c30-25-16-7-13-22(27(25)31)17-26(33-28(34)21-11-5-2-6-12-21)29(35)32-23-14-8-15-24(18-23)36-19-20-9-3-1-4-10-20/h1-18H,19H2,(H,32,35)(H,33,34)/b26-17+
InChIKeyAWAJDWNUKMHPBU-YZSQISJMSA-N
XLogP7.70
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 ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]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-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
CID 19300329
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306601
N-[(E)-3-(3-benzylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19300796
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319327
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306533
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306543
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306465
N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306590
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301776

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300314) is N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCc2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AWAJDWNUKMHPBU-YZSQISJMSA-N. The full InChI is InChI=1S/C29H22Cl2N2O2S/c30-25-16-7-13-22(27(25)31)17-26(33-28(34)21-11-5-2-6-12-21)29(35)32-23-14-8-15-24(18-23)36-19-20-9-3-1-4-10-20/h1-18H,19H2,(H,32,35)(H,33,34)/b26-17+.
What are the key properties of N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 533.48 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).