1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

C11H20N2O4S — CID 156612111

IUPAC1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESCS(=O)(=O)N1CCOCCNC(=O)C2CCCC21
InChIInChI=1S/C11H20N2O4S/c1-18(15,16)13-6-8-17-7-5-12-11(14)9-3-2-4-10(9)13/h9-10H,2-8H2,1H3,(H,12,14)
InChIKeyZWZIRFQBQAKHBN-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.44
Rot. Bonds1

About 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (PubChem CID 156612111) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.

Molecular Properties

Compound Name1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
PubChem CID156612111
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESCS(=O)(=O)N1CCOCCNC(=O)C2CCCC21
InChIInChI=1S/C11H20N2O4S/c1-18(15,16)13-6-8-17-7-5-12-11(14)9-3-2-4-10(9)13/h9-10H,2-8H2,1H3,(H,12,14)
InChIKeyZWZIRFQBQAKHBN-UHFFFAOYSA-N
XLogP-0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The IUPAC name of 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (CID 156612111) is 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.
What is the SMILES notation for 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The canonical SMILES for 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is CS(=O)(=O)N1CCOCCNC(=O)C2CCCC21.
What is the InChIKey of 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The InChIKey is ZWZIRFQBQAKHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-18(15,16)13-6-8-17-7-5-12-11(14)9-3-2-4-10(9)13/h9-10H,2-8H2,1H3,(H,12,14).
What are the key properties of 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one has a molecular weight of 276.36 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is sourced from PubChem (CID 156612111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).