1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol

C18H26N2O4S — CID 164634706

IUPAC1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol
SMILESO=S(=O)(c1cccc(N[C@@H]2COC3(CCC3)C2)c1)N1CCC(O)CC1
InChIInChI=1S/C18H26N2O4S/c21-16-5-9-20(10-6-16)25(22,23)17-4-1-3-14(11-17)19-15-12-18(24-13-15)7-2-8-18/h1,3-4,11,15-16,19,21H,2,5-10,12-13H2/t15-/m0/s1
InChIKeyZHFMILQETTXBHH-HNNXBMFYSA-N
MW366.48 g/mol
LogP1.96
Rot. Bonds4

About 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol

1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol (PubChem CID 164634706) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol
PubChem CID164634706
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol
SMILESO=S(=O)(c1cccc(N[C@@H]2COC3(CCC3)C2)c1)N1CCC(O)CC1
InChIInChI=1S/C18H26N2O4S/c21-16-5-9-20(10-6-16)25(22,23)17-4-1-3-14(11-17)19-15-12-18(24-13-15)7-2-8-18/h1,3-4,11,15-16,19,21H,2,5-10,12-13H2/t15-/m0/s1
InChIKeyZHFMILQETTXBHH-HNNXBMFYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol?
The IUPAC name of 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol (CID 164634706) is 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol?
The canonical SMILES for 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol is O=S(=O)(c1cccc(N[C@@H]2COC3(CCC3)C2)c1)N1CCC(O)CC1.
What is the InChIKey of 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol?
The InChIKey is ZHFMILQETTXBHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c21-16-5-9-20(10-6-16)25(22,23)17-4-1-3-14(11-17)19-15-12-18(24-13-15)7-2-8-18/h1,3-4,11,15-16,19,21H,2,5-10,12-13H2/t15-/m0/s1.
What are the key properties of 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol?
1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol has a molecular weight of 366.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(7S)-5-oxaspiro[3.4]octan-7-yl]amino]phenyl]sulfonylpiperidin-4-ol is sourced from PubChem (CID 164634706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).