3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine

C25H31FN2O4S — CID 68971055

IUPAC3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
SMILESCC(CCN)N1CCC(C2(c3cc(F)ccc3-c3ccc(S(C)(=O)=O)cc3)OC=CO2)CC1
InChIInChI=1S/C25H31FN2O4S/c1-18(9-12-27)28-13-10-20(11-14-28)25(31-15-16-32-25)24-17-21(26)5-8-23(24)19-3-6-22(7-4-19)33(2,29)30/h3-8,15-18,20H,9-14,27H2,1-2H3
InChIKeyDOAACHKJCIQCET-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.02
Rot. Bonds7

About 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine

3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine (PubChem CID 68971055) has the molecular formula C25H31FN2O4S and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
PubChem CID68971055
Molecular FormulaC25H31FN2O4S
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC Name3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
SMILESCC(CCN)N1CCC(C2(c3cc(F)ccc3-c3ccc(S(C)(=O)=O)cc3)OC=CO2)CC1
InChIInChI=1S/C25H31FN2O4S/c1-18(9-12-27)28-13-10-20(11-14-28)25(31-15-16-32-25)24-17-21(26)5-8-23(24)19-3-6-22(7-4-19)33(2,29)30/h3-8,15-18,20H,9-14,27H2,1-2H3
InChIKeyDOAACHKJCIQCET-UHFFFAOYSA-N
XLogP4.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine 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 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The IUPAC name of 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine (CID 68971055) is 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine.
What is the SMILES notation for 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The canonical SMILES for 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine is CC(CCN)N1CCC(C2(c3cc(F)ccc3-c3ccc(S(C)(=O)=O)cc3)OC=CO2)CC1.
What is the InChIKey of 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The InChIKey is DOAACHKJCIQCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4S/c1-18(9-12-27)28-13-10-20(11-14-28)25(31-15-16-32-25)24-17-21(26)5-8-23(24)19-3-6-22(7-4-19)33(2,29)30/h3-8,15-18,20H,9-14,27H2,1-2H3.
What are the key properties of 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine has a molecular weight of 474.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine is sourced from PubChem (CID 68971055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).