(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C14H20N2O3S — CID 97420152

IUPAC(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C14H20N2O3S/c1-15-7-8-19-14-11-16(10-12(14)9-15)20(17,18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyXPHSVYPLRFXFDJ-GXTWGEPZSA-N
MW296.39 g/mol
LogP0.64
Rot. Bonds2

About (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420152) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420152
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1
InChIInChI=1S/C14H20N2O3S/c1-15-7-8-19-14-11-16(10-12(14)9-15)20(17,18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyXPHSVYPLRFXFDJ-GXTWGEPZSA-N
XLogP0.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420152) is (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is CN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is XPHSVYPLRFXFDJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-15-7-8-19-14-11-16(10-12(14)9-15)20(17,18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 296.39 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(benzenesulfonyl)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).