N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H25Cl2N3O5S — CID 19306601

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306601) has the molecular formula C32H25Cl2N3O5S and a molecular weight of 634.54 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306601
• Molecular Formula: C32H25Cl2N3O5S
• Molecular Weight: 634.54 g/mol
• Exact Mass: 633.09
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H25Cl2N3O5S/c33-25-11-4-8-21(30(25)34)16-26(37-31(39)20-6-2-1-3-7-20)32(40)36-22-9-5-10-24(17-22)43-19-29(38)35-23-12-13-27-28(18-23)42-15-14-41-27/h1-13,16-18H,14-15,19H2,(H,35,38)(H,36,40)(H,37,39)/b26-16+
• InChIKey: DFPBQWIDEZODAC-WGOQTCKBSA-N
• XLogP: 6.91
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306601) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DFPBQWIDEZODAC-WGOQTCKBSA-N. The full InChI is InChI=1S/C32H25Cl2N3O5S/c33-25-11-4-8-21(30(25)34)16-26(37-31(39)20-6-2-1-3-7-20)32(40)36-22-9-5-10-24(17-22)43-19-29(38)35-23-12-13-27-28(18-23)42-15-14-41-27/h1-13,16-18H,14-15,19H2,(H,35,38)(H,36,40)(H,37,39)/b26-16+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.54 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).