N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C35H27Cl2N3O3S — CID 19311372

About N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311372) has the molecular formula C35H27Cl2N3O3S and a molecular weight of 640.59 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311372
• Molecular Formula: C35H27Cl2N3O3S
• Molecular Weight: 640.59 g/mol
• Exact Mass: 639.12
• IUPAC Name: N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C35H27Cl2N3O3S/c1-22(33(41)39-29-19-26(36)18-27(37)20-29)44-30-15-8-14-28(21-30)38-35(43)32(40-34(42)24-10-3-2-4-11-24)17-25-13-7-12-23-9-5-6-16-31(23)25/h2-22H,1H3,(H,38,43)(H,39,41)(H,40,42)/b32-17+
• InChIKey: BCNPFCGGWQRBDA-VTNSRFBWSA-N
• XLogP: 8.68
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	8.68
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-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311372) is N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BCNPFCGGWQRBDA-VTNSRFBWSA-N. The full InChI is InChI=1S/C35H27Cl2N3O3S/c1-22(33(41)39-29-19-26(36)18-27(37)20-29)44-30-15-8-14-28(21-30)38-35(43)32(40-34(42)24-10-3-2-4-11-24)17-25-13-7-12-23-9-5-6-16-31(23)25/h2-22H,1H3,(H,38,43)(H,39,41)(H,40,42)/b32-17+.

What are the key properties of N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 640.59 g/mol, XLogP of 8.68, 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-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).