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

C31H24Cl2N4O5S — CID 19311656

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

N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311656) has the molecular formula C31H24Cl2N4O5S and a molecular weight of 635.53 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311656
• Molecular Formula: C31H24Cl2N4O5S
• Molecular Weight: 635.53 g/mol
• Exact Mass: 634.08
• IUPAC Name: N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C31H24Cl2N4O5S/c1-19(29(38)35-26-12-6-11-25(32)28(26)33)43-24-10-5-9-22(18-24)34-31(40)27(36-30(39)21-7-3-2-4-8-21)17-20-13-15-23(16-14-20)37(41)42/h2-19H,1H3,(H,34,40)(H,35,38)(H,36,39)/b27-17+
• InChIKey: ZXKUPLUDFBAYMS-WPWMEQJKSA-N
• XLogP: 7.43
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.53
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311656) is N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is ZXKUPLUDFBAYMS-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H24Cl2N4O5S/c1-19(29(38)35-26-12-6-11-25(32)28(26)33)43-24-10-5-9-22(18-24)34-31(40)27(36-30(39)21-7-3-2-4-8-21)17-20-13-15-23(16-14-20)37(41)42/h2-19H,1H3,(H,34,40)(H,35,38)(H,36,39)/b27-17+.

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

N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 635.53 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).