N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H20ClF4N3O3S — CID 19306017

About N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306017) has the molecular formula C30H20ClF4N3O3S and a molecular weight of 614.02 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306017
• Molecular Formula: C30H20ClF4N3O3S
• Molecular Weight: 614.02 g/mol
• Exact Mass: 613.09
• IUPAC Name: N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C30H20ClF4N3O3S/c31-19-11-9-17(10-12-19)13-24(37-29(40)18-5-2-1-3-6-18)30(41)36-20-7-4-8-21(14-20)42-16-25(39)38-28-26(34)22(32)15-23(33)27(28)35/h1-15H,16H2,(H,36,41)(H,37,40)(H,38,39)/b24-13+
• InChIKey: PRDBOMYSZNLWCW-ZMOGYAJESA-N
• XLogP: 7.04
• 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	614.02
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306017) is N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is PRDBOMYSZNLWCW-ZMOGYAJESA-N. The full InChI is InChI=1S/C30H20ClF4N3O3S/c31-19-11-9-17(10-12-19)13-24(37-29(40)18-5-2-1-3-6-18)30(41)36-20-7-4-8-21(14-20)42-16-25(39)38-28-26(34)22(32)15-23(33)27(28)35/h1-15H,16H2,(H,36,41)(H,37,40)(H,38,39)/b24-13+.

What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 614.02 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).