2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

C24H21F3N2O4S — CID 23099063

IUPAC2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N2O4S/c1-32-19-8-5-9-20(33-2)22(19)23(31)28-15-10-12-16(13-11-15)34-14-21(30)29-18-7-4-3-6-17(18)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyBQJAZSKNQGQNFF-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.71
Rot. Bonds8

About 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 23099063) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID23099063
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C24H21F3N2O4S/c1-32-19-8-5-9-20(33-2)22(19)23(31)28-15-10-12-16(13-11-15)34-14-21(30)29-18-7-4-3-6-17(18)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyBQJAZSKNQGQNFF-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

3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
4-methyl-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 22781682
N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22780441
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21169719
2,6-dimethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150288
N-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19630801
2,6-dimethoxy-N-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780728
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
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
(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19059265
2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 22778655
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 23099063) is 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is COc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is BQJAZSKNQGQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c1-32-19-8-5-9-20(33-2)22(19)23(31)28-15-10-12-16(13-11-15)34-14-21(30)29-18-7-4-3-6-17(18)24(25,26)27/h3-13H,14H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
2,6-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 2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23099063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).