2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone

C16H20N2O6S — CID 47856967

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CCOC3CCCCC32)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O6S/c1-25(22,23)13-9-11(8-12(10-13)18(20)21)16(19)17-6-7-24-15-5-3-2-4-14(15)17/h8-10,14-15H,2-7H2,1H3
InChIKeyJRWOQOVNXLDVDL-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.78
Rot. Bonds3

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone (PubChem CID 47856967) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone
PubChem CID47856967
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1cc(C(=O)N2CCOC3CCCCC32)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O6S/c1-25(22,23)13-9-11(8-12(10-13)18(20)21)16(19)17-6-7-24-15-5-3-2-4-14(15)17/h8-10,14-15H,2-7H2,1H3
InChIKeyJRWOQOVNXLDVDL-UHFFFAOYSA-N
XLogP1.78
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone (CID 47856967) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone is CS(=O)(=O)c1cc(C(=O)N2CCOC3CCCCC32)cc([N+](=O)[O-])c1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone?
The InChIKey is JRWOQOVNXLDVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-25(22,23)13-9-11(8-12(10-13)18(20)21)16(19)17-6-7-24-15-5-3-2-4-14(15)17/h8-10,14-15H,2-7H2,1H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone has a molecular weight of 368.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylsulfonyl-5-nitrophenyl)methanone is sourced from PubChem (CID 47856967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).