N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H27ClFN3O4S — CID 21383747

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

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383747) has the molecular formula C32H27ClFN3O4S and a molecular weight of 604.10 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21383747
• Molecular Formula: C32H27ClFN3O4S
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.14
• IUPAC Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C32H27ClFN3O4S/c1-20(30(38)36-23-10-6-11-24(18-23)41-2)42-25-16-14-22(15-17-25)35-32(40)29(19-26-27(33)12-7-13-28(26)34)37-31(39)21-8-4-3-5-9-21/h3-20H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-19-
• InChIKey: FLEFYBKPKHUHRC-CEUNXORHSA-N
• XLogP: 7.02
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21383747) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c1.

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

The InChIKey is FLEFYBKPKHUHRC-CEUNXORHSA-N. The full InChI is InChI=1S/C32H27ClFN3O4S/c1-20(30(38)36-23-10-6-11-24(18-23)41-2)42-25-16-14-22(15-17-25)35-32(40)29(19-26-27(33)12-7-13-28(26)34)37-31(39)21-8-4-3-5-9-21/h3-20H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-19-.

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

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 604.10 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).