N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305245) has the molecular formula C37H28Cl2FN3O3S and a molecular weight of 684.62 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19305245
Molecular Formula	C37H28Cl2FN3O3S
Molecular Weight	684.62 g/mol
Exact Mass	683.12
IUPAC Name	N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)c1ccccc1
InChI	InChI=1S/C37H28Cl2FN3O3S/c1-23-29(38)17-10-20-32(23)42-37(46)34(24-11-4-2-5-12-24)47-27-16-8-15-26(21-27)41-36(45)33(22-28-30(39)18-9-19-31(28)40)43-35(44)25-13-6-3-7-14-25/h2-22,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b33-22+
InChIKey	YEPAWZDFWADMLN-STKMKYKTSA-N
XLogP	9.32
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305245) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1c(Cl)cccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YEPAWZDFWADMLN-STKMKYKTSA-N. The full InChI is InChI=1S/C37H28Cl2FN3O3S/c1-23-29(38)17-10-20-32(23)42-37(46)34(24-11-4-2-5-12-24)47-27-16-8-15-26(21-27)41-36(45)33(22-28-30(39)18-9-19-31(28)40)43-35(44)25-13-6-3-7-14-25/h2-22,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b33-22+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 684.62 g/mol, XLogP of 9.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).