1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide

C9H6ClF3N2O2S — CID 112556251

IUPAC1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCl
InChIInChI=1S/C9H6ClF3N2O2S/c10-5-18(16,17)15-8-2-1-7(9(11,12)13)3-6(8)4-14/h1-3,15H,5H2
InChIKeyKFUJJVIPFOZZFZ-UHFFFAOYSA-N
MW298.67 g/mol
LogP2.52
Rot. Bonds3

About 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide

1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 112556251) has the molecular formula C9H6ClF3N2O2S and a molecular weight of 298.67 g/mol. Its IUPAC name is 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID112556251
Molecular FormulaC9H6ClF3N2O2S
Molecular Weight298.67 g/mol
Exact Mass297.98
IUPAC Name1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCl
InChIInChI=1S/C9H6ClF3N2O2S/c10-5-18(16,17)15-8-2-1-7(9(11,12)13)3-6(8)4-14/h1-3,15H,5H2
InChIKeyKFUJJVIPFOZZFZ-UHFFFAOYSA-N
XLogP2.52
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911470
3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911070
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
N-[2-cyano-4-(trifluoromethyl)phenyl]cyclopropanesulfonamide
CID 112556198
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
N-[2-cyano-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 115911312
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide (CID 112556251) is 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide is N#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is KFUJJVIPFOZZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O2S/c10-5-18(16,17)15-8-2-1-7(9(11,12)13)3-6(8)4-14/h1-3,15H,5H2.
What are the key properties of 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide?
1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 298.67 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 112556251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).