N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H23Cl3FN3O3S — CID 21385185

About N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385185) has the molecular formula C31H23Cl3FN3O3S and a molecular weight of 642.97 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385185
• Molecular Formula: C31H23Cl3FN3O3S
• Molecular Weight: 642.97 g/mol
• Exact Mass: 641.05
• IUPAC Name: N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C31H23Cl3FN3O3S/c1-18(29(39)37-21-12-15-27(35)26(34)16-21)42-22-13-10-20(11-14-22)36-31(41)28(17-23-24(32)8-5-9-25(23)33)38-30(40)19-6-3-2-4-7-19/h2-18H,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-17-
• InChIKey: SBXZKBFSWWAVJA-QRQIAZFYSA-N
• XLogP: 8.31
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.97
LogP ≤ 5	8.31
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-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21385185) is N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SBXZKBFSWWAVJA-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H23Cl3FN3O3S/c1-18(29(39)37-21-12-15-27(35)26(34)16-21)42-22-13-10-20(11-14-22)36-31(41)28(17-23-24(32)8-5-9-25(23)33)38-30(40)19-6-3-2-4-7-19/h2-18H,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-17-.

What are the key properties of N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 642.97 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).