2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide

C19H17F3N2O3S — CID 51956120

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-13(16-6-8-17(9-7-16)19(20,21)22)24-18(25)12-28(26,27)11-15-4-2-14(10-23)3-5-15/h2-9,13H,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyHHVGKDSZCXCJTK-ZDUSSCGKSA-N
MW410.42 g/mol
LogP3.37
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 51956120) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID51956120
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-13(16-6-8-17(9-7-16)19(20,21)22)24-18(25)12-28(26,27)11-15-4-2-14(10-23)3-5-15/h2-9,13H,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyHHVGKDSZCXCJTK-ZDUSSCGKSA-N
XLogP3.37
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide
CID 166224595
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
N-[(4-chlorophenyl)-phenylmethyl]-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 55756422
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 51956120) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide is C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is HHVGKDSZCXCJTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-13(16-6-8-17(9-7-16)19(20,21)22)24-18(25)12-28(26,27)11-15-4-2-14(10-23)3-5-15/h2-9,13H,11-12H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 410.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 51956120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).