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

C33H28FN3O5S — CID 19714478

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

N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19714478) has the molecular formula C33H28FN3O5S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19714478
• Molecular Formula: C33H28FN3O5S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.17
• IUPAC Name: N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H28FN3O5S/c1-21(31(38)36-25-13-16-29-30(20-25)42-18-17-41-29)43-26-14-11-24(12-15-26)35-33(40)28(19-23-9-5-6-10-27(23)34)37-32(39)22-7-3-2-4-8-22/h2-16,19-21H,17-18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-19-
• InChIKey: XAICMQZJROKSNF-USHMODERSA-N
• XLogP: 6.13
• 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	597.67
LogP ≤ 5	6.13
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-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19714478) is N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is XAICMQZJROKSNF-USHMODERSA-N. The full InChI is InChI=1S/C33H28FN3O5S/c1-21(31(38)36-25-13-16-29-30(20-25)42-18-17-41-29)43-26-14-11-24(12-15-26)35-33(40)28(19-23-9-5-6-10-27(23)34)37-32(39)22-7-3-2-4-8-22/h2-16,19-21H,17-18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-19-.

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

N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 597.67 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).