1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one

C21H31FN2O5S — CID 166002225

IUPAC1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(COCS(=O)(=O)c2ccc(OC/C(=C/F)CN)cc2)CC1
InChIInChI=1S/C21H31FN2O5S/c1-16(2)21(25)24-9-7-17(8-10-24)13-28-15-30(26,27)20-5-3-19(4-6-20)29-14-18(11-22)12-23/h3-6,11,16-17H,7-10,12-15,23H2,1-2H3/b18-11+
InChIKeyRABRFAYPKNHYRE-WOJGMQOQSA-N
MW442.55 g/mol
LogP2.52
Rot. Bonds10

About 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 166002225) has the molecular formula C21H31FN2O5S and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID166002225
Molecular FormulaC21H31FN2O5S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC Name1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(COCS(=O)(=O)c2ccc(OC/C(=C/F)CN)cc2)CC1
InChIInChI=1S/C21H31FN2O5S/c1-16(2)21(25)24-9-7-17(8-10-24)13-28-15-30(26,27)20-5-3-19(4-6-20)29-14-18(11-22)12-23/h3-6,11,16-17H,7-10,12-15,23H2,1-2H3/b18-11+
InChIKeyRABRFAYPKNHYRE-WOJGMQOQSA-N
XLogP2.52
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one (CID 166002225) is 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(COCS(=O)(=O)c2ccc(OC/C(=C/F)CN)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is RABRFAYPKNHYRE-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H31FN2O5S/c1-16(2)21(25)24-9-7-17(8-10-24)13-28-15-30(26,27)20-5-3-19(4-6-20)29-14-18(11-22)12-23/h3-6,11,16-17H,7-10,12-15,23H2,1-2H3/b18-11+.
What are the key properties of 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 442.55 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylmethoxymethyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166002225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).