N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H26BrN3O3S — CID 19314908

About N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19314908) has the molecular formula C31H26BrN3O3S and a molecular weight of 600.54 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19314908
• Molecular Formula: C31H26BrN3O3S
• Molecular Weight: 600.54 g/mol
• Exact Mass: 599.09
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C31H26BrN3O3S/c1-21-8-5-13-25(16-21)33-29(36)20-39-27-15-7-14-26(19-27)34-31(38)28(18-22-9-6-12-24(32)17-22)35-30(37)23-10-3-2-4-11-23/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-18+
• InChIKey: UGEJIGBUSPNRCV-MTDXEUNCSA-N
• XLogP: 6.90
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19314908) is N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(Br)c3)NC(=O)c3ccccc3)c2)c1.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UGEJIGBUSPNRCV-MTDXEUNCSA-N. The full InChI is InChI=1S/C31H26BrN3O3S/c1-21-8-5-13-25(16-21)33-29(36)20-39-27-15-7-14-26(19-27)34-31(38)28(18-22-9-6-12-24(32)17-22)35-30(37)23-10-3-2-4-11-23/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-18+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 600.54 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).