N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H28BrN3O4S — CID 22190935

IUPACN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H28BrN3O4S/c1-2-40-27-15-11-25(12-16-27)34-30(37)21-41-28-17-13-26(14-18-28)35-32(39)29(20-22-7-6-10-24(33)19-22)36-31(38)23-8-4-3-5-9-23/h3-20H,2,21H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b29-20-
InChIKeyDIYNZJRLEVZPRK-BRPDVVIDSA-N
MW630.56 g/mol
LogP6.99
Rot. Bonds11

About N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190935) has the molecular formula C32H28BrN3O4S and a molecular weight of 630.56 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22190935
Molecular FormulaC32H28BrN3O4S
Molecular Weight630.56 g/mol
Exact Mass629.10
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H28BrN3O4S/c1-2-40-27-15-11-25(12-16-27)34-30(37)21-41-28-17-13-26(14-18-28)35-32(39)29(20-22-7-6-10-24(33)19-22)36-31(38)23-8-4-3-5-9-23/h3-20H,2,21H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b29-20-
InChIKeyDIYNZJRLEVZPRK-BRPDVVIDSA-N
XLogP6.99
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-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)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191005
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190865
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714437
N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189887
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191147
N-[(Z)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384037
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385927
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314646
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22190935) is N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DIYNZJRLEVZPRK-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H28BrN3O4S/c1-2-40-27-15-11-25(12-16-27)34-30(37)21-41-28-17-13-26(14-18-28)35-32(39)29(20-22-7-6-10-24(33)19-22)36-31(38)23-8-4-3-5-9-23/h3-20H,2,21H2,1H3,(H,34,37)(H,35,39)(H,36,38)/b29-20-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 630.56 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).