3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C24H18F3N3O2S — CID 55784676

IUPAC3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C24H18F3N3O2S/c1-15-10-11-16(22(31)29-14-24(25,26)27)12-19(15)30-23(32)18-7-3-5-9-21(18)33-20-8-4-2-6-17(20)13-28/h2-12H,14H2,1H3,(H,29,31)(H,30,32)
InChIKeyMVRMJORIMRQMQW-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.56
Rot. Bonds6

About 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55784676) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55784676
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C24H18F3N3O2S/c1-15-10-11-16(22(31)29-14-24(25,26)27)12-19(15)30-23(32)18-7-3-5-9-21(18)33-20-8-4-2-6-17(20)13-28/h2-12H,14H2,1H3,(H,29,31)(H,30,32)
InChIKeyMVRMJORIMRQMQW-UHFFFAOYSA-N
XLogP5.56
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
2-(2-cyanophenyl)sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 43008037
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
3-[(2-benzamido-2-phenylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 71685503
2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide
CID 2195049
3-benzamido-N-(2-cyanophenyl)-4-methylbenzamide
CID 17226453
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355
N-(5-cyano-2-methylphenyl)-2-methylsulfanylbenzamide
CID 78981326

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55784676) is 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MVRMJORIMRQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-15-10-11-16(22(31)29-14-24(25,26)27)12-19(15)30-23(32)18-7-3-5-9-21(18)33-20-8-4-2-6-17(20)13-28/h2-12H,14H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 469.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55784676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).