N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H24Cl3N3O3S — CID 21384973

IUPACN-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C31H24Cl3N3O3S/c1-19(29(38)36-25-9-5-8-22(32)17-25)41-26-14-12-24(13-15-26)35-31(40)28(16-21-10-11-23(33)18-27(21)34)37-30(39)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-16-
InChIKeyYYZROKUJBMAHKX-NTFVMDSBSA-N
MW624.98 g/mol
LogP8.18
Rot. Bonds9

About N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384973) has the molecular formula C31H24Cl3N3O3S and a molecular weight of 624.98 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384973
Molecular FormulaC31H24Cl3N3O3S
Molecular Weight624.98 g/mol
Exact Mass623.06
IUPAC NameN-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C31H24Cl3N3O3S/c1-19(29(38)36-25-9-5-8-22(32)17-25)41-26-14-12-24(13-15-26)35-31(40)28(16-21-10-11-23(33)18-27(21)34)37-30(39)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-16-
InChIKeyYYZROKUJBMAHKX-NTFVMDSBSA-N
XLogP8.18
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.98
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-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

5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385020
N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306763
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 21385033
N-[(Z)-3-[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384969
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384553
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306786
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384764
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385131
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384186
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385185
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188511

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384973) is N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YYZROKUJBMAHKX-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H24Cl3N3O3S/c1-19(29(38)36-25-9-5-8-22(32)17-25)41-26-14-12-24(13-15-26)35-31(40)28(16-21-10-11-23(33)18-27(21)34)37-30(39)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-16-.
What are the key properties of N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 624.98 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).