6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C18H22N2O4S2 — CID 71796862

IUPAC6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCC4(CC3)OCCS4)cc3c2N1CC3
InChIInChI=1S/C18H22N2O4S2/c21-16-2-1-13-11-15(12-14-3-6-20(16)17(13)14)26(22,23)19-7-4-18(5-8-19)24-9-10-25-18/h11-12H,1-10H2
InChIKeyLWXVLJDMNQOOOO-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.77
Rot. Bonds2

About 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 71796862) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID71796862
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCC4(CC3)OCCS4)cc3c2N1CC3
InChIInChI=1S/C18H22N2O4S2/c21-16-2-1-13-11-15(12-14-3-6-20(16)17(13)14)26(22,23)19-7-4-18(5-8-19)24-9-10-25-18/h11-12H,1-10H2
InChIKeyLWXVLJDMNQOOOO-UHFFFAOYSA-N
XLogP1.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 71796862) is 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(S(=O)(=O)N3CCC4(CC3)OCCS4)cc3c2N1CC3.
What is the InChIKey of 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is LWXVLJDMNQOOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-16-2-1-13-11-15(12-14-3-6-20(16)17(13)14)26(22,23)19-7-4-18(5-8-19)24-9-10-25-18/h11-12H,1-10H2.
What are the key properties of 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 394.52 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 71796862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).