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

C33H28ClN3O5S — CID 19305377

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305377) has the molecular formula C33H28ClN3O5S and a molecular weight of 614.12 g/mol. Its IUPAC name is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305377
• Molecular Formula: C33H28ClN3O5S
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.14
• IUPAC Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H28ClN3O5S/c1-21(31(38)35-25-14-15-29-30(20-25)42-17-16-41-29)43-26-12-7-11-24(19-26)36-33(40)28(18-23-10-5-6-13-27(23)34)37-32(39)22-8-3-2-4-9-22/h2-15,18-21H,16-17H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b28-18+
• InChIKey: WGENOJWPRREWHV-MTDXEUNCSA-N
• XLogP: 6.64
• 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	614.12
LogP ≤ 5	6.64
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-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305377) is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is WGENOJWPRREWHV-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H28ClN3O5S/c1-21(31(38)35-25-14-15-29-30(20-25)42-17-16-41-29)43-26-12-7-11-24(19-26)36-33(40)28(18-23-10-5-6-13-27(23)34)37-32(39)22-8-3-2-4-9-22/h2-15,18-21H,16-17H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b28-18+.

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 614.12 g/mol, XLogP of 6.64, 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-chlorophenyl)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).