3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide

C16H13F3N2O3S — CID 156538666

IUPAC3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H13F3N2O3S/c1-21-25(22,23)14-5-6-15(12(8-14)9-20)24-10-11-3-2-4-13(7-11)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyREHFOPCKWMUROZ-UHFFFAOYSA-N
MW370.35 g/mol
LogP3.06
Rot. Bonds5

About 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide

3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide (PubChem CID 156538666) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
PubChem CID156538666
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C16H13F3N2O3S/c1-21-25(22,23)14-5-6-15(12(8-14)9-20)24-10-11-3-2-4-13(7-11)16(17,18)19/h2-8,21H,10H2,1H3
InChIKeyREHFOPCKWMUROZ-UHFFFAOYSA-N
XLogP3.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide (CID 156538666) is 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide is CNS(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
The InChIKey is REHFOPCKWMUROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-21-25(22,23)14-5-6-15(12(8-14)9-20)24-10-11-3-2-4-13(7-11)16(17,18)19/h2-8,21H,10H2,1H3.
What are the key properties of 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide has a molecular weight of 370.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide is sourced from PubChem (CID 156538666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).