N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19314839) has the molecular formula C32H24BrClF3N3O3S and a molecular weight of 702.98 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19314839
Molecular Formula	C32H24BrClF3N3O3S
Molecular Weight	702.98 g/mol
Exact Mass	701.04
IUPAC Name	N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChI	InChI=1S/C32H24BrClF3N3O3S/c1-19(29(41)39-27-17-22(32(35,36)37)13-14-26(27)34)44-25-12-6-11-24(18-25)38-31(43)28(16-20-7-5-10-23(33)15-20)40-30(42)21-8-3-2-4-9-21/h2-19H,1H3,(H,38,43)(H,39,41)(H,40,42)/b28-16+
InChIKey	AKEVWUPEOOVPFD-LQKURTRISA-N
XLogP	8.65
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	8.65
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-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19314839) is N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is AKEVWUPEOOVPFD-LQKURTRISA-N. The full InChI is InChI=1S/C32H24BrClF3N3O3S/c1-19(29(41)39-27-17-22(32(35,36)37)13-14-26(27)34)44-25-12-6-11-24(18-25)38-31(43)28(16-20-7-5-10-23(33)15-20)40-30(42)21-8-3-2-4-9-21/h2-19H,1H3,(H,38,43)(H,39,41)(H,40,42)/b28-16+.

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

N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 702.98 g/mol, XLogP of 8.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).