(5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

C15H21NO3S — CID 53315628

IUPAC(5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-20(18)11-10-19-15-9-5-4-8-14(15)16(20)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
InChIKeyPBCASMRZHCKXFM-GJZGRUSLSA-N
MW295.40 g/mol
LogP2.16
Rot. Bonds2

About (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

(5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 53315628) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID53315628
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-20(18)11-10-19-15-9-5-4-8-14(15)16(20)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
InChIKeyPBCASMRZHCKXFM-GJZGRUSLSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (CID 53315628) is (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.
What is the SMILES notation for (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is PBCASMRZHCKXFM-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-20(18)11-10-19-15-9-5-4-8-14(15)16(20)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1.
What are the key properties of (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 295.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-benzyl-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 53315628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).