N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H29BrClN3O4S — CID 19315014

About N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315014) has the molecular formula C33H29BrClN3O4S and a molecular weight of 679.04 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315014
• Molecular Formula: C33H29BrClN3O4S
• Molecular Weight: 679.04 g/mol
• Exact Mass: 677.08
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C33H29BrClN3O4S/c1-3-30(33(41)37-27-19-24(35)15-16-29(27)42-2)43-26-14-8-13-25(20-26)36-32(40)28(18-21-9-7-12-23(34)17-21)38-31(39)22-10-5-4-6-11-22/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b28-18+
• InChIKey: SDWGRHQGYJUQIU-MTDXEUNCSA-N
• XLogP: 8.03
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.04
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315014) is N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1OC.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SDWGRHQGYJUQIU-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H29BrClN3O4S/c1-3-30(33(41)37-27-19-24(35)15-16-29(27)42-2)43-26-14-8-13-25(20-26)36-32(40)28(18-21-9-7-12-23(34)17-21)38-31(39)22-10-5-4-6-11-22/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b28-18+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 679.04 g/mol, XLogP of 8.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).