N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C10H9F3N2O2S — CID 15616017

IUPACN-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESN#CCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2S/c11-10(12,13)9-3-1-2-8(6-9)7-18(16,17)15-5-4-14/h1-3,6,15H,5,7H2
InChIKeyOFHGHOZFJGDMGH-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.65
Rot. Bonds4

About N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 15616017) has the molecular formula C10H9F3N2O2S and a molecular weight of 278.26 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID15616017
Molecular FormulaC10H9F3N2O2S
Molecular Weight278.26 g/mol
Exact Mass278.03
IUPAC NameN-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESN#CCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2S/c11-10(12,13)9-3-1-2-8(6-9)7-18(16,17)15-5-4-14/h1-3,6,15H,5,7H2
InChIKeyOFHGHOZFJGDMGH-UHFFFAOYSA-N
XLogP1.65
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120715926
N-[(4-methylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120719963
N-(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71967960
2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 52516756

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 15616017) is N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is N#CCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is OFHGHOZFJGDMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2S/c11-10(12,13)9-3-1-2-8(6-9)7-18(16,17)15-5-4-14/h1-3,6,15H,5,7H2.
What are the key properties of N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 278.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 15616017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).