3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide

C12H17F3N2O2S — CID 67161162

IUPAC3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,3)17-20(18,19)10-5-8(7-16)4-9(6-10)12(13,14)15/h4-6,17H,7,16H2,1-3H3
InChIKeyKJTSPXNOMGNGLM-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.24
Rot. Bonds3

About 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide

3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67161162) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67161162
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,3)17-20(18,19)10-5-8(7-16)4-9(6-10)12(13,14)15/h4-6,17H,7,16H2,1-3H3
InChIKeyKJTSPXNOMGNGLM-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]methanamine
CID 112594413
3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
CID 81435748
N-(1-amino-2-methylpropan-2-yl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119975376
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methanamine
CID 118342936
[3-(4-methylphenyl)-5-(trifluoromethyl)phenyl]methanamine
CID 156612413
N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 166690684
3,5-bis(trifluoromethyl)-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3471758
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 120604625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
2-(aminomethyl)-N-(tert-butylsulfamoyl)-4-(trifluoromethyl)aniline
CID 114804120

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide (CID 67161162) is 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KJTSPXNOMGNGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-11(2,3)17-20(18,19)10-5-8(7-16)4-9(6-10)12(13,14)15/h4-6,17H,7,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide?
3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-tert-butyl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67161162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).