N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

About N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22190815) has the molecular formula C32H25BrF3N3O3S and a molecular weight of 668.54 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID	22190815
Molecular Formula	C32H25BrF3N3O3S
Molecular Weight	668.54 g/mol
Exact Mass	667.08
IUPAC Name	N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILES	CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChI	InChI=1S/C32H25BrF3N3O3S/c1-20(29(40)38-27-13-6-5-12-26(27)32(34,35)36)43-25-16-14-24(15-17-25)37-31(42)28(19-21-8-7-11-23(33)18-21)39-30(41)22-9-3-2-4-10-22/h2-20H,1H3,(H,37,42)(H,38,40)(H,39,41)/b28-19-
InChIKey	RHVNPJVUENGSDB-USHMODERSA-N
XLogP	8.00
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.54
LogP ≤ 5	8.00
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-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22190815) is N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is RHVNPJVUENGSDB-USHMODERSA-N. The full InChI is InChI=1S/C32H25BrF3N3O3S/c1-20(29(40)38-27-13-6-5-12-26(27)32(34,35)36)43-25-16-14-24(15-17-25)37-31(42)28(19-21-8-7-11-23(33)18-21)39-30(41)22-9-3-2-4-10-22/h2-20H,1H3,(H,37,42)(H,38,40)(H,39,41)/b28-19-.

What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 668.54 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).