(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide

C14H15F3N2O3S — CID 95625138

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C14H15F3N2O3S/c1-10(23(2,21)22)13(20)19(9-14(15,16)17)8-12-5-3-11(7-18)4-6-12/h3-6,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyRNZPPDMLEXBDEK-JTQLQIEISA-N
MW348.35 g/mol
LogP1.88
Rot. Bonds5

About (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide

(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 95625138) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID95625138
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C14H15F3N2O3S/c1-10(23(2,21)22)13(20)19(9-14(15,16)17)8-12-5-3-11(7-18)4-6-12/h3-6,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyRNZPPDMLEXBDEK-JTQLQIEISA-N
XLogP1.88
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769687
N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55993556
N-[(4-cyanophenyl)methyl]-3-thiophen-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 52641991
5-chloro-N-[(4-cyanophenyl)methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 55769401
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 56801300
N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 52641992
N-benzyl-N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582885
N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769720
N-[(4-cyanophenyl)methyl]-4-methyl-3-morpholin-4-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993802
N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 55993414
N-[(4-cyanophenyl)methyl]-3-(2-methylpiperidin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993419
(2S,3S)-2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-propylpentanamide
CID 61163539

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide (CID 95625138) is (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is RNZPPDMLEXBDEK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-10(23(2,21)22)13(20)19(9-14(15,16)17)8-12-5-3-11(7-18)4-6-12/h3-6,10H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 348.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 95625138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).