3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C9H11F3N2O3S — CID 67169343

IUPAC3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNCc1cc(S(N)(=O)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C9H11F3N2O3S/c10-9(11,12)5-17-8-2-1-7(18(14,15)16)3-6(8)4-13/h1-3H,4-5,13H2,(H2,14,15,16)
InChIKeyXJWITUMFTBYPRZ-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.73
Rot. Bonds4

About 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 67169343) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID67169343
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNCc1cc(S(N)(=O)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C9H11F3N2O3S/c10-9(11,12)5-17-8-2-1-7(18(14,15)16)3-6(8)4-13/h1-3H,4-5,13H2,(H2,14,15,16)
InChIKeyXJWITUMFTBYPRZ-UHFFFAOYSA-N
XLogP0.73
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 67169343) is 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is NCc1cc(S(N)(=O)=O)ccc1OCC(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is XJWITUMFTBYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c10-9(11,12)5-17-8-2-1-7(18(14,15)16)3-6(8)4-13/h1-3H,4-5,13H2,(H2,14,15,16).
What are the key properties of 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 284.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 67169343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).