(8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

C13H24N2O3S — CID 110201316

IUPAC(8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCS(=O)(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H24N2O3S/c1-19(17,18)15-10-6-2-5-9-14-13(16)11-7-3-4-8-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)/t11-,12+/m1/s1
InChIKeyREBUHTKYIPRBOL-NEPJUHHUSA-N
MW288.41 g/mol
LogP1.11
Rot. Bonds1

About (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one

(8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (PubChem CID 110201316) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
PubChem CID110201316
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one
SMILESCS(=O)(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H24N2O3S/c1-19(17,18)15-10-6-2-5-9-14-13(16)11-7-3-4-8-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)/t11-,12+/m1/s1
InChIKeyREBUHTKYIPRBOL-NEPJUHHUSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one (CID 110201316) is (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is CS(=O)(=O)N1CCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
The InChIKey is REBUHTKYIPRBOL-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19(17,18)15-10-6-2-5-9-14-13(16)11-7-3-4-8-12(11)15/h11-12H,2-10H2,1H3,(H,14,16)/t11-,12+/m1/s1.
What are the key properties of (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one?
(8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one has a molecular weight of 288.41 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS)-1-methylsulfonyl-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).