3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H11F3N2O2S — CID 24698105

IUPAC3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)6-14-17(15,16)8-3-1-2-7(4-8)5-13/h1-4,14H,5-6,13H2
InChIKeyRISKWTRJFKAPLS-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.99
Rot. Bonds4

About 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 24698105) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID24698105
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C9H11F3N2O2S/c10-9(11,12)6-14-17(15,16)8-3-1-2-7(4-8)5-13/h1-4,14H,5-6,13H2
InChIKeyRISKWTRJFKAPLS-UHFFFAOYSA-N
XLogP0.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 24698105) is 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is NCc1cccc(S(=O)(=O)NCC(F)(F)F)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is RISKWTRJFKAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c10-9(11,12)6-14-17(15,16)8-3-1-2-7(4-8)5-13/h1-4,14H,5-6,13H2.
What are the key properties of 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 268.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 24698105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).