N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide

C9H7F3N2O2S — CID 142944554

IUPACN-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC#N)c1C(F)(F)F
InChIInChI=1S/C9H7F3N2O2S/c1-6-3-2-4-7(8(6)9(10,11)12)17(15,16)14-5-13/h2-4,14H,1H3
InChIKeyQFWOVTVKOROOGI-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.77
Rot. Bonds2

About N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide

N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 142944554) has the molecular formula C9H7F3N2O2S and a molecular weight of 264.23 g/mol. Its IUPAC name is N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID142944554
Molecular FormulaC9H7F3N2O2S
Molecular Weight264.23 g/mol
Exact Mass264.02
IUPAC NameN-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC#N)c1C(F)(F)F
InChIInChI=1S/C9H7F3N2O2S/c1-6-3-2-4-7(8(6)9(10,11)12)17(15,16)14-5-13/h2-4,14H,1H3
InChIKeyQFWOVTVKOROOGI-UHFFFAOYSA-N
XLogP1.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide (CID 142944554) is N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide is Cc1cccc(S(=O)(=O)NC#N)c1C(F)(F)F.
What is the InChIKey of N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QFWOVTVKOROOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S/c1-6-3-2-4-7(8(6)9(10,11)12)17(15,16)14-5-13/h2-4,14H,1H3.
What are the key properties of N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide?
N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 264.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-methyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 142944554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).