N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383858) has the molecular formula C37H28Cl2FN3O3S and a molecular weight of 684.62 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	21383858
Molecular Formula	C37H28Cl2FN3O3S
Molecular Weight	684.62 g/mol
Exact Mass	683.12
IUPAC Name	N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1
InChI	InChI=1S/C37H28Cl2FN3O3S/c1-23-15-16-26(38)21-32(23)42-37(46)34(24-9-4-2-5-10-24)47-28-19-17-27(18-20-28)41-36(45)33(22-29-30(39)13-8-14-31(29)40)43-35(44)25-11-6-3-7-12-25/h2-22,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b33-22-
InChIKey	BXZJOJNZSJAMMK-NVMPUMLXSA-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-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21383858) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

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

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-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-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).