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

C31H24Cl2IN3O3S — CID 19306505

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306505) has the molecular formula C31H24Cl2IN3O3S and a molecular weight of 716.43 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306505
• Molecular Formula: C31H24Cl2IN3O3S
• Molecular Weight: 716.43 g/mol
• Exact Mass: 715.00
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C31H24Cl2IN3O3S/c1-19(29(38)35-23-15-13-22(34)14-16-23)41-25-11-6-10-24(18-25)36-31(40)27(17-21-9-5-12-26(32)28(21)33)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b27-17+
• InChIKey: BUVZPKVZKKZOLE-WPWMEQJKSA-N
• XLogP: 8.13
• 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	716.43
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306505) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(I)cc1.

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

The InChIKey is BUVZPKVZKKZOLE-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H24Cl2IN3O3S/c1-19(29(38)35-23-15-13-22(34)14-16-23)41-25-11-6-10-24(18-25)36-31(40)27(17-21-9-5-12-26(32)28(21)33)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b27-17+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 716.43 g/mol, XLogP of 8.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).