N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide

C16H11F3N2O2S — CID 11864207

IUPACN-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[S@@](=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#N
InChIInChI=1S/C16H11F3N2O2S/c1-24(23)14-6-5-13(8-11(14)9-20)21-15(22)10-3-2-4-12(7-10)16(17,18)19/h2-8H,1H3,(H,21,22)/t24-/m1/s1
InChIKeyYYISMIRYLIQPGG-XMMPIXPASA-N
MW352.34 g/mol
LogP3.57
Rot. Bonds3

About N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11864207) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11864207
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC NameN-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[S@@](=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#N
InChIInChI=1S/C16H11F3N2O2S/c1-24(23)14-6-5-13(8-11(14)9-20)21-15(22)10-3-2-4-12(7-10)16(17,18)19/h2-8H,1H3,(H,21,22)/t24-/m1/s1
InChIKeyYYISMIRYLIQPGG-XMMPIXPASA-N
XLogP3.57
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-cyano-4-[(S)-methylsulfinyl]phenyl]benzamide
CID 11875136
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide
CID 40822490
N-[4-(4-chlorophenyl)sulfonyl-3-cyanophenyl]-3-(trifluoromethyl)benzamide
CID 2769179
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331
N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377
2-[(R)-(2-cyanophenyl)sulfinyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40822561
N-[4-(cyclopropanecarbonylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 25275995

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide (CID 11864207) is N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide is C[S@@](=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#N.
What is the InChIKey of N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YYISMIRYLIQPGG-XMMPIXPASA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c1-24(23)14-6-5-13(8-11(14)9-20)21-15(22)10-3-2-4-12(7-10)16(17,18)19/h2-8H,1H3,(H,21,22)/t24-/m1/s1.
What are the key properties of N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 352.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11864207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).