2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide

C12H11F3N2O4S — CID 166224595

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)8-21-17-11(18)7-22(19,20)6-10-3-1-9(5-16)2-4-10/h1-4H,6-8H2,(H,17,18)
InChIKeyNVLSQHHZNDBGME-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.08
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 166224595) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide
PubChem CID166224595
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)8-21-17-11(18)7-22(19,20)6-10-3-1-9(5-16)2-4-10/h1-4H,6-8H2,(H,17,18)
InChIKeyNVLSQHHZNDBGME-UHFFFAOYSA-N
XLogP1.08
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 51956120
1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700266
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
N-[(4-chlorophenyl)-phenylmethyl]-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 55756422
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
N-(3-acetylphenyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 46488526
N-(5-acetamido-2-methoxyphenyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 46490267
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
1-(4-cyanophenyl)-N-(2-methoxyethoxy)methanesulfonamide
CID 82715836
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 167791280
N'-[2-[(4-cyanophenyl)methylsulfonyl]acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 55788905

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide (CID 166224595) is 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide is N#Cc1ccc(CS(=O)(=O)CC(=O)NOCC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is NVLSQHHZNDBGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c13-12(14,15)8-21-17-11(18)7-22(19,20)6-10-3-1-9(5-16)2-4-10/h1-4H,6-8H2,(H,17,18).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 336.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 166224595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).