4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol

C23H31FN2O3S — CID 3238062

IUPAC4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
SMILESCCC(C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H31FN2O3S/c1-4-18(2)25(3)17-19-6-5-7-20(16-19)23(27)12-14-26(15-13-23)30(28,29)22-10-8-21(24)9-11-22/h5-11,16,18,27H,4,12-15,17H2,1-3H3
InChIKeyRJKBUEKLODYESO-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.73
Rot. Bonds7

About 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol

4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol (PubChem CID 3238062) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
PubChem CID3238062
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
SMILESCCC(C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H31FN2O3S/c1-4-18(2)25(3)17-19-6-5-7-20(16-19)23(27)12-14-26(15-13-23)30(28,29)22-10-8-21(24)9-11-22/h5-11,16,18,27H,4,12-15,17H2,1-3H3
InChIKeyRJKBUEKLODYESO-UHFFFAOYSA-N
XLogP3.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
The IUPAC name of 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol (CID 3238062) is 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol.
What is the SMILES notation for 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
The canonical SMILES for 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol is CCC(C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
The InChIKey is RJKBUEKLODYESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-4-18(2)25(3)17-19-6-5-7-20(16-19)23(27)12-14-26(15-13-23)30(28,29)22-10-8-21(24)9-11-22/h5-11,16,18,27H,4,12-15,17H2,1-3H3.
What are the key properties of 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol?
4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol has a molecular weight of 434.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[butan-2-yl(methyl)amino]methyl]phenyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 3238062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).