N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide

C10H9F3N2O4S2 — CID 82834936

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O4S2/c1-20(16,17)6-21(18,19)15-8-3-2-7(5-14)9(4-8)10(11,12)13/h2-4,15H,6H2,1H3
InChIKeyCOVLQZNDIUTGGY-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.32
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82834936) has the molecular formula C10H9F3N2O4S2 and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82834936
Molecular FormulaC10H9F3N2O4S2
Molecular Weight342.32 g/mol
Exact Mass342.00
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O4S2/c1-20(16,17)6-21(18,19)15-8-3-2-7(5-14)9(4-8)10(11,12)13/h2-4,15H,6H2,1H3
InChIKeyCOVLQZNDIUTGGY-UHFFFAOYSA-N
XLogP1.32
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-cyclopropylmethanesulfonamide
CID 65484374
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65484346
2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 65483566
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-[4-cyano-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 65484375
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
N-[4-bromo-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 3671592
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide (CID 82834936) is N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is COVLQZNDIUTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4S2/c1-20(16,17)6-21(18,19)15-8-3-2-7(5-14)9(4-8)10(11,12)13/h2-4,15H,6H2,1H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 342.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82834936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).