N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C30H20Cl3FN2O3S — CID 22193508

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22193508) has the molecular formula C30H20Cl3FN2O3S and a molecular weight of 613.93 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22193508
• Molecular Formula: C30H20Cl3FN2O3S
• Molecular Weight: 613.93 g/mol
• Exact Mass: 612.02
• IUPAC Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H20Cl3FN2O3S/c31-19-9-14-22(25(33)15-19)28(37)17-40-21-12-10-20(11-13-21)35-30(39)27(16-23-24(32)7-4-8-26(23)34)36-29(38)18-5-2-1-3-6-18/h1-16H,17H2,(H,35,39)(H,36,38)/b27-16-
• InChIKey: JLKCMJWNENUHQD-YUMHPJSZSA-N
• XLogP: 8.17
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.93
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22193508) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JLKCMJWNENUHQD-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H20Cl3FN2O3S/c31-19-9-14-22(25(33)15-19)28(37)17-40-21-12-10-20(11-13-21)35-30(39)27(16-23-24(32)7-4-8-26(23)34)36-29(38)18-5-2-1-3-6-18/h1-16H,17H2,(H,35,39)(H,36,38)/b27-16-.

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 613.93 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).