N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H24Cl2FN3O3S — CID 19310216

About N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310216) has the molecular formula C31H24Cl2FN3O3S and a molecular weight of 608.52 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310216
• Molecular Formula: C31H24Cl2FN3O3S
• Molecular Weight: 608.52 g/mol
• Exact Mass: 607.09
• IUPAC Name: N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C31H24Cl2FN3O3S/c1-19(29(38)36-26-16-8-14-24(32)28(26)33)41-23-13-7-12-22(18-23)35-31(40)27(17-21-11-5-6-15-25(21)34)37-30(39)20-9-3-2-4-10-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b27-17-
• InChIKey: MSDWSTKFPNUSGD-PKAZHMFMSA-N
• XLogP: 7.66
• 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	608.52
LogP ≤ 5	7.66
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-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310216) is N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MSDWSTKFPNUSGD-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H24Cl2FN3O3S/c1-19(29(38)36-26-16-8-14-24(32)28(26)33)41-23-13-7-12-22(18-23)35-31(40)27(17-21-11-5-6-15-25(21)34)37-30(39)20-9-3-2-4-10-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)/b27-17-.

What are the key properties of N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 608.52 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).