N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H32ClN3O3S — CID 19313813

About N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313813) has the molecular formula C34H32ClN3O3S and a molecular weight of 598.17 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313813
• Molecular Formula: C34H32ClN3O3S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.19
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C34H32ClN3O3S/c1-4-31(34(41)37-29-15-9-14-28(35)23(29)3)42-27-13-8-12-26(21-27)36-33(40)30(20-24-18-16-22(2)17-19-24)38-32(39)25-10-6-5-7-11-25/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-20+
• InChIKey: OIWBCPKRPGKHBU-TWKHWXDSSA-N
• XLogP: 7.88
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	7.88
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)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313813) is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OIWBCPKRPGKHBU-TWKHWXDSSA-N. The full InChI is InChI=1S/C34H32ClN3O3S/c1-4-31(34(41)37-29-15-9-14-28(35)23(29)3)42-27-13-8-12-26(21-27)36-33(40)30(20-24-18-16-22(2)17-19-24)38-32(39)25-10-6-5-7-11-25/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-20+.

What are the key properties of N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 598.17 g/mol, XLogP of 7.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).