N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305767) has the molecular formula C33H26Cl2F3N3O3S and a molecular weight of 672.56 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19305767
Molecular Formula	C33H26Cl2F3N3O3S
Molecular Weight	672.56 g/mol
Exact Mass	671.10
IUPAC Name	N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChI	InChI=1S/C33H26Cl2F3N3O3S/c1-2-29(32(44)40-27-18-22(33(36,37)38)14-15-26(27)35)45-25-13-7-12-24(19-25)39-31(43)28(17-20-8-6-11-23(34)16-20)41-30(42)21-9-4-3-5-10-21/h3-19,29H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b28-17-
InChIKey	LAKOBVYBWRABKM-QRQIAZFYSA-N
XLogP	8.93
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.56
LogP ≤ 5	8.93
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-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305767) is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LAKOBVYBWRABKM-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H26Cl2F3N3O3S/c1-2-29(32(44)40-27-18-22(33(36,37)38)14-15-26(27)35)45-25-13-7-12-24(19-25)39-31(43)28(17-20-8-6-11-23(34)16-20)41-30(42)21-9-4-3-5-10-21/h3-19,29H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b28-17-.

What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 672.56 g/mol, XLogP of 8.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).