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

C33H29Cl2N3O3S — CID 19306037

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

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306037) has the molecular formula C33H29Cl2N3O3S and a molecular weight of 618.59 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306037
• Molecular Formula: C33H29Cl2N3O3S
• Molecular Weight: 618.59 g/mol
• Exact Mass: 617.13
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C33H29Cl2N3O3S/c1-3-30(33(41)37-28-14-8-13-27(35)21(28)2)42-26-12-7-11-25(20-26)36-32(40)29(19-22-15-17-24(34)18-16-22)38-31(39)23-9-5-4-6-10-23/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-19+
• InChIKey: ZUBUXGLLNZVSFN-VUTHCHCSSA-N
• XLogP: 8.22
• 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	618.59
LogP ≤ 5	8.22
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-chlorophenyl)-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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306037) is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZUBUXGLLNZVSFN-VUTHCHCSSA-N. The full InChI is InChI=1S/C33H29Cl2N3O3S/c1-3-30(33(41)37-28-14-8-13-27(35)21(28)2)42-26-12-7-11-25(20-26)36-32(40)29(19-22-15-17-24(34)18-16-22)38-31(39)23-9-5-4-6-10-23/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-19+.

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

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 618.59 g/mol, XLogP of 8.22, 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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).