3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one

C17H23NO4S2 — CID 91624570

IUPAC3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CC2)OCCS3)cc1
InChIInChI=1S/C17H23NO4S2/c1-24(20,21)15-5-2-14(3-6-15)4-7-16(19)18-10-8-17(9-11-18)22-12-13-23-17/h2-3,5-6H,4,7-13H2,1H3
InChIKeySAGVSMIBFFEDJP-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.10
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one

3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 91624570) has the molecular formula C17H23NO4S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID91624570
Molecular FormulaC17H23NO4S2
Molecular Weight369.51 g/mol
Exact Mass369.11
IUPAC Name3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CC2)OCCS3)cc1
InChIInChI=1S/C17H23NO4S2/c1-24(20,21)15-5-2-14(3-6-15)4-7-16(19)18-10-8-17(9-11-18)22-12-13-23-17/h2-3,5-6H,4,7-13H2,1H3
InChIKeySAGVSMIBFFEDJP-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 91624570) is 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one is CS(=O)(=O)c1ccc(CCC(=O)N2CCC3(CC2)OCCS3)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is SAGVSMIBFFEDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S2/c1-24(20,21)15-5-2-14(3-6-15)4-7-16(19)18-10-8-17(9-11-18)22-12-13-23-17/h2-3,5-6H,4,7-13H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 369.51 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 91624570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).