2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C12H12F4N2O2S — CID 71997675

IUPAC2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCCN(CCC(F)(F)F)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C12H12F4N2O2S/c1-2-18(7-6-12(14,15)16)21(19,20)11-5-3-4-10(13)9(11)8-17/h3-5H,2,6-7H2,1H3
InChIKeyMRFGMJODAICHFW-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.66
Rot. Bonds5

About 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide

2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 71997675) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID71997675
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC Name2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCCN(CCC(F)(F)F)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C12H12F4N2O2S/c1-2-18(7-6-12(14,15)16)21(19,20)11-5-3-4-10(13)9(11)8-17/h3-5H,2,6-7H2,1H3
InChIKeyMRFGMJODAICHFW-UHFFFAOYSA-N
XLogP2.66
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 71997675) is 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CCN(CCC(F)(F)F)S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is MRFGMJODAICHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c1-2-18(7-6-12(14,15)16)21(19,20)11-5-3-4-10(13)9(11)8-17/h3-5H,2,6-7H2,1H3.
What are the key properties of 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 324.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 71997675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).