(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane

C19H28N2O3S — CID 164631874

IUPAC(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
SMILESCc1ccc(CS(=O)(=O)N2CC3(C[C@H](N4CCCCC4)CO3)C2)cc1
InChIInChI=1S/C19H28N2O3S/c1-16-5-7-17(8-6-16)13-25(22,23)21-14-19(15-21)11-18(12-24-19)20-9-3-2-4-10-20/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1
InChIKeyRBNWRYCHBHOAQI-SFHVURJKSA-N
MW364.51 g/mol
LogP2.15
Rot. Bonds4

About (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane

(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane (PubChem CID 164631874) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
PubChem CID164631874
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
SMILESCc1ccc(CS(=O)(=O)N2CC3(C[C@H](N4CCCCC4)CO3)C2)cc1
InChIInChI=1S/C19H28N2O3S/c1-16-5-7-17(8-6-16)13-25(22,23)21-14-19(15-21)11-18(12-24-19)20-9-3-2-4-10-20/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1
InChIKeyRBNWRYCHBHOAQI-SFHVURJKSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane with MolForge

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Related Compounds

N,N-dimethyl-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118740866
(1R,5S)-8-((E)-4-methylstyrylsulfonyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 71795982
3-(Cyclopropylmethoxy)-1-(1-phenylmethanesulfonylpiperidin-4-YL)-7-oxa-1-azaspiro[3.5]nonane
CID 124045022
2-(4-Fluorobenzenesulfonyl)-7-(piperidin-1-YL)-5-oxa-2-azaspiro[3.4]octane
CID 132445903
2-(3,4-Difluorobenzenesulfonyl)-7-(piperidin-1-YL)-5-oxa-2-azaspiro[3.4]octane
CID 132445914
2-(3-Fluoro-4-methylbenzenesulfonyl)-7-(piperidin-1-YL)-5-oxa-2-azaspiro[3.4]octane
CID 132445916
2-[(4-Fluorophenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane
CID 132445992
(7S)-N-benzyl-2-ethylsulfonyl-N-methyl-5-oxa-2-azaspiro[3.4]octan-7-amine
CID 164635575
1-[(8S)-9-[2-(2-fluorophenyl)ethylsulfonyl]-6-oxa-9-azaspiro[4.5]decan-8-yl]-N,N-dimethylmethanamine
CID 164642375
1-[9-[2-(2-fluorophenyl)ethylsulfonyl]-6-oxa-9-azaspiro[4.5]decan-8-yl]-N,N-dimethylmethanamine
CID 132369676
2-(4-Fluorobenzenesulfonyl)-7-(4-methylpiperazin-1-YL)-5-oxa-2-azaspiro[3.4]octane
CID 132435690
(2S)-1-(1-benzylsulfonylazetidin-3-yl)-4,4-difluoro-2-(methoxymethyl)pyrrolidine
CID 132435893

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane (CID 164631874) is (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane is Cc1ccc(CS(=O)(=O)N2CC3(C[C@H](N4CCCCC4)CO3)C2)cc1.
What is the InChIKey of (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is RBNWRYCHBHOAQI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-16-5-7-17(8-6-16)13-25(22,23)21-14-19(15-21)11-18(12-24-19)20-9-3-2-4-10-20/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1.
What are the key properties of (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane?
(7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 364.51 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(4-methylphenyl)methylsulfonyl]-7-piperidin-1-yl-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 164631874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).