3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide

C17H27F3N2O3S — CID 123446283

IUPAC3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide
SMILESCCCCN(CCCC)c1cc(COCC(F)(F)F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C17H27F3N2O3S/c1-3-5-7-22(8-6-4-2)15-9-14(12-25-13-17(18,19)20)10-16(11-15)26(21,23)24/h9-11H,3-8,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyOPEOLEVPRYJNNJ-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.82
Rot. Bonds11

About 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide

3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide (PubChem CID 123446283) has the molecular formula C17H27F3N2O3S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide
PubChem CID123446283
Molecular FormulaC17H27F3N2O3S
Molecular Weight396.48 g/mol
Exact Mass396.17
IUPAC Name3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide
SMILESCCCCN(CCCC)c1cc(COCC(F)(F)F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C17H27F3N2O3S/c1-3-5-7-22(8-6-4-2)15-9-14(12-25-13-17(18,19)20)10-16(11-15)26(21,23)24/h9-11H,3-8,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyOPEOLEVPRYJNNJ-UHFFFAOYSA-N
XLogP3.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide?
The IUPAC name of 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide (CID 123446283) is 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide?
The canonical SMILES for 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide is CCCCN(CCCC)c1cc(COCC(F)(F)F)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide?
The InChIKey is OPEOLEVPRYJNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2O3S/c1-3-5-7-22(8-6-4-2)15-9-14(12-25-13-17(18,19)20)10-16(11-15)26(21,23)24/h9-11H,3-8,12-13H2,1-2H3,(H2,21,23,24).
What are the key properties of 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide?
3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide has a molecular weight of 396.48 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-5-(2,2,2-trifluoroethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 123446283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).