N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H27F2N3O3S — CID 22187639

IUPACN-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C36H27F2N3O3S/c37-27-15-17-28(18-16-27)40-36(44)33(24-9-3-1-4-10-24)45-30-21-19-29(20-22-30)39-35(43)32(23-26-13-7-8-14-31(26)38)41-34(42)25-11-5-2-6-12-25/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-23-
InChIKeyCWWBMKVZIKWGIQ-SJIPCVTESA-N
MW619.69 g/mol
LogP7.85
Rot. Bonds10

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

N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187639) has the molecular formula C36H27F2N3O3S and a molecular weight of 619.69 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187639
Molecular FormulaC36H27F2N3O3S
Molecular Weight619.69 g/mol
Exact Mass619.17
IUPAC NameN-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C36H27F2N3O3S/c37-27-15-17-28(18-16-27)40-36(44)33(24-9-3-1-4-10-24)45-30-21-19-29(20-22-30)39-35(43)32(23-26-13-7-8-14-31(26)38)41-34(42)25-11-5-2-6-12-25/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-23-
InChIKeyCWWBMKVZIKWGIQ-SJIPCVTESA-N
XLogP7.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714513
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187600
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187812
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187864
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187808
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22187663
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384730
4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 21384112
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187810
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385115
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187639) is N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CWWBMKVZIKWGIQ-SJIPCVTESA-N. The full InChI is InChI=1S/C36H27F2N3O3S/c37-27-15-17-28(18-16-27)40-36(44)33(24-9-3-1-4-10-24)45-30-21-19-29(20-22-30)39-35(43)32(23-26-13-7-8-14-31(26)38)41-34(42)25-11-5-2-6-12-25/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-23-.
What are the key properties of N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 619.69 g/mol, XLogP of 7.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).