(8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one

C13H24N2O4S — CID 110201033

IUPAC(8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one
SMILESCCS(=O)(=O)N1CCOCCNC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H24N2O4S/c1-2-20(17,18)15-8-10-19-9-7-14-13(16)11-5-3-4-6-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyVNXGDOSTEKFQAI-NWDGAFQWSA-N
MW304.41 g/mol
LogP0.34
Rot. Bonds2

About (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one

(8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one (PubChem CID 110201033) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one.

Molecular Properties

Compound Name(8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one
PubChem CID110201033
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one
SMILESCCS(=O)(=O)N1CCOCCNC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H24N2O4S/c1-2-20(17,18)15-8-10-19-9-7-14-13(16)11-5-3-4-6-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyVNXGDOSTEKFQAI-NWDGAFQWSA-N
XLogP0.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one?
The IUPAC name of (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one (CID 110201033) is (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one.
What is the SMILES notation for (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one?
The canonical SMILES for (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one is CCS(=O)(=O)N1CCOCCNC(=O)[C@H]2CCCC[C@H]21.
What is the InChIKey of (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one?
The InChIKey is VNXGDOSTEKFQAI-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-2-20(17,18)15-8-10-19-9-7-14-13(16)11-5-3-4-6-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)/t11-,12+/m0/s1.
What are the key properties of (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one?
(8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one has a molecular weight of 304.41 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR)-1-ethylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[e][1,4,8]oxadiazecin-8-one is sourced from PubChem (CID 110201033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).