N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide

C12H19FN2O3S — CID 79594607

IUPACN-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(F)c(CN)c1
InChIInChI=1S/C12H19FN2O3S/c1-9(2)18-5-6-19(16,17)15-11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyXZUSMALSZVQUPA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.45
Rot. Bonds7

About N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide

N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 79594607) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID79594607
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC NameN-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(F)c(CN)c1
InChIInChI=1S/C12H19FN2O3S/c1-9(2)18-5-6-19(16,17)15-11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6,8,14H2,1-2H3
InChIKeyXZUSMALSZVQUPA-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide (CID 79594607) is N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)Nc1ccc(F)c(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is XZUSMALSZVQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-9(2)18-5-6-19(16,17)15-11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6,8,14H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide?
N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 79594607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).