N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H29ClFN3O5S — CID 22187487

About N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187487) has the molecular formula C33H29ClFN3O5S and a molecular weight of 634.13 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187487
• Molecular Formula: C33H29ClFN3O5S
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.15
• IUPAC Name: N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1Cl
• InChI: InChI=1S/C33H29ClFN3O5S/c1-20(31(39)37-27-18-25(34)29(42-2)19-30(27)43-3)44-24-15-13-23(14-16-24)36-33(41)28(17-22-11-7-8-12-26(22)35)38-32(40)21-9-5-4-6-10-21/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b28-17-
• InChIKey: MMWHHLJKKHOZFY-QRQIAZFYSA-N
• XLogP: 7.03
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187487) is N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1Cl.

What is the InChIKey of N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MMWHHLJKKHOZFY-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H29ClFN3O5S/c1-20(31(39)37-27-18-25(34)29(42-2)19-30(27)43-3)44-24-15-13-23(14-16-24)36-33(41)28(17-22-11-7-8-12-26(22)35)38-32(40)21-9-5-4-6-10-21/h4-20H,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b28-17-.

What are the key properties of N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.13 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).