3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

C24H21F3N2O4S — CID 23099064

IUPAC3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H21F3N2O4S/c1-32-20-12-7-15(13-21(20)33-2)23(31)28-16-8-10-17(11-9-16)34-14-22(30)29-19-6-4-3-5-18(19)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyDCODWDJUERIBEY-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.71
Rot. Bonds8

About 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 23099064) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID23099064
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C24H21F3N2O4S/c1-32-20-12-7-15(13-21(20)33-2)23(31)28-16-8-10-17(11-9-16)34-14-22(30)29-19-6-4-3-5-18(19)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyDCODWDJUERIBEY-UHFFFAOYSA-N
XLogP5.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099063
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
4-methyl-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 22781682
N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099178
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21386087
3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4087582
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22780441
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4084511
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
CID 22782209

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 23099064) is 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is DCODWDJUERIBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-32-20-12-7-15(13-21(20)33-2)23(31)28-16-8-10-17(11-9-16)34-14-22(30)29-19-6-4-3-5-18(19)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 490.50 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23099064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).