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

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

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383788) has the molecular formula C31H24Cl2FN3O3S and a molecular weight of 608.52 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	21383788
Molecular Formula	C31H24Cl2FN3O3S
Molecular Weight	608.52 g/mol
Exact Mass	607.09
IUPAC Name	N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	Cc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1
InChI	InChI=1S/C31H24Cl2FN3O3S/c1-19-10-11-21(32)16-27(19)36-29(38)18-41-23-14-12-22(13-15-23)35-31(40)28(17-24-25(33)8-5-9-26(24)34)37-30(39)20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-17-
InChIKey	YASWBXYTEDNBGH-QRQIAZFYSA-N
XLogP	7.58
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	7.58
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-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21383788) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]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-oxoethyl]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-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c(F)cccc2Cl)NC(=O)c2ccccc2)cc1.

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

The InChIKey is YASWBXYTEDNBGH-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H24Cl2FN3O3S/c1-19-10-11-21(32)16-27(19)36-29(38)18-41-23-14-12-22(13-15-23)35-31(40)28(17-24-25(33)8-5-9-26(24)34)37-30(39)20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b28-17-.

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

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 608.52 g/mol, XLogP of 7.58, 9 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-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).