N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H24Cl3N3O3S — CID 19306831

About N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306831) has the molecular formula C31H24Cl3N3O3S and a molecular weight of 624.98 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306831
• Molecular Formula: C31H24Cl3N3O3S
• Molecular Weight: 624.98 g/mol
• Exact Mass: 623.06
• IUPAC Name: N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H24Cl3N3O3S/c1-19-10-12-23(33)16-27(19)36-29(38)18-41-25-9-5-8-24(17-25)35-31(40)28(14-21-11-13-22(32)15-26(21)34)37-30(39)20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-14+
• InChIKey: VTGHFCGMDFIJCE-CCVNUDIWSA-N
• XLogP: 8.10
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.98
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
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-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306831) is N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is VTGHFCGMDFIJCE-CCVNUDIWSA-N. The full InChI is InChI=1S/C31H24Cl3N3O3S/c1-19-10-12-23(33)16-27(19)36-29(38)18-41-25-9-5-8-24(17-25)35-31(40)28(14-21-11-13-22(32)15-26(21)34)37-30(39)20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-14+.

What are the key properties of N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 624.98 g/mol, XLogP of 8.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).