2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H12F3N3O3S — CID 64898935

IUPAC2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)7-20-4-3-17-21(18,19)10-2-1-8(6-15)5-9(10)16/h1-2,5,17H,3-4,7,16H2
InChIKeyXZMFXBNPXPIGOB-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.00
Rot. Bonds6

About 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 64898935) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID64898935
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)7-20-4-3-17-21(18,19)10-2-1-8(6-15)5-9(10)16/h1-2,5,17H,3-4,7,16H2
InChIKeyXZMFXBNPXPIGOB-UHFFFAOYSA-N
XLogP1.00
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 64898935) is 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)c(N)c1.
What is the InChIKey of 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is XZMFXBNPXPIGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)7-20-4-3-17-21(18,19)10-2-1-8(6-15)5-9(10)16/h1-2,5,17H,3-4,7,16H2.
What are the key properties of 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 323.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 64898935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).