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

C32H26BrN3O5S — CID 19314953

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

N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19314953) has the molecular formula C32H26BrN3O5S and a molecular weight of 644.55 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-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-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19314953
• Molecular Formula: C32H26BrN3O5S
• Molecular Weight: 644.55 g/mol
• Exact Mass: 643.08
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-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(Br)c2)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H26BrN3O5S/c33-23-9-4-6-21(16-23)17-27(36-31(38)22-7-2-1-3-8-22)32(39)35-24-10-5-11-26(18-24)42-20-30(37)34-25-12-13-28-29(19-25)41-15-14-40-28/h1-13,16-19H,14-15,20H2,(H,34,37)(H,35,39)(H,36,38)/b27-17+
• InChIKey: IUVMXUFWKCWPRG-WPWMEQJKSA-N
• XLogP: 6.36
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	6.36
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-(3-bromophenyl)-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-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19314953) is N-[(E)-1-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-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(Br)c2)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is IUVMXUFWKCWPRG-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H26BrN3O5S/c33-23-9-4-6-21(16-23)17-27(36-31(38)22-7-2-1-3-8-22)32(39)35-24-10-5-11-26(18-24)42-20-30(37)34-25-12-13-28-29(19-25)41-15-14-40-28/h1-13,16-19H,14-15,20H2,(H,34,37)(H,35,39)(H,36,38)/b27-17+.

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

N-[(E)-1-(3-bromophenyl)-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 644.55 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-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 19314953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).