N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H34BrN3O6S — CID 19314382

About N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314382) has the molecular formula C35H34BrN3O6S and a molecular weight of 704.64 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314382
• Molecular Formula: C35H34BrN3O6S
• Molecular Weight: 704.64 g/mol
• Exact Mass: 703.14
• IUPAC Name: N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C35H34BrN3O6S/c1-5-31(35(42)38-27-17-10-9-16-26(27)36)46-25-15-11-14-24(21-25)37-34(41)28(39-33(40)23-12-7-6-8-13-23)18-22-19-29(43-2)32(45-4)30(20-22)44-3/h6-21,31H,5H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b28-18+
• InChIKey: AAGMUEUJSMBWFG-MTDXEUNCSA-N
• XLogP: 7.39
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314382) is N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br.

What is the InChIKey of N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is AAGMUEUJSMBWFG-MTDXEUNCSA-N. The full InChI is InChI=1S/C35H34BrN3O6S/c1-5-31(35(42)38-27-17-10-9-16-26(27)36)46-25-15-11-14-24(21-25)37-34(41)28(39-33(40)23-12-7-6-8-13-23)18-22-19-29(43-2)32(45-4)30(20-22)44-3/h6-21,31H,5H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/b28-18+.

What are the key properties of N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 704.64 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).