2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H12F3N3O2S — CID 64899357

IUPAC2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C11H12F3N3O2S/c1-2-17(7-11(12,13)14)20(18,19)10-4-3-8(6-15)5-9(10)16/h3-5H,2,7,16H2,1H3
InChIKeyWDVBBCVLSHWHBT-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.71
Rot. Bonds4

About 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 64899357) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID64899357
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C11H12F3N3O2S/c1-2-17(7-11(12,13)14)20(18,19)10-4-3-8(6-15)5-9(10)16/h3-5H,2,7,16H2,1H3
InChIKeyWDVBBCVLSHWHBT-UHFFFAOYSA-N
XLogP1.71
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 64899357) is 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is WDVBBCVLSHWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c1-2-17(7-11(12,13)14)20(18,19)10-4-3-8(6-15)5-9(10)16/h3-5H,2,7,16H2,1H3.
What are the key properties of 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 307.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 64899357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).