6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane

C14H18N2O4S — CID 99780504

IUPAC6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
SMILESCS(=O)(=O)c1cccc(N2CCC3(CCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4S/c1-21(19,20)12-5-2-4-11(13(12)16(17)18)15-9-8-14(10-15)6-3-7-14/h2,4-5H,3,6-10H2,1H3
InChIKeyKYYGCVRQWMKSLH-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.38
Rot. Bonds3

About 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane

6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane (PubChem CID 99780504) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane.

Molecular Properties

Compound Name6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
PubChem CID99780504
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
SMILESCS(=O)(=O)c1cccc(N2CCC3(CCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4S/c1-21(19,20)12-5-2-4-11(13(12)16(17)18)15-9-8-14(10-15)6-3-7-14/h2,4-5H,3,6-10H2,1H3
InChIKeyKYYGCVRQWMKSLH-UHFFFAOYSA-N
XLogP2.38
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
CID 84599399
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133480091
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
CID 80854448
4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133414393
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane?
The IUPAC name of 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane (CID 99780504) is 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane.
What is the SMILES notation for 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane?
The canonical SMILES for 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane is CS(=O)(=O)c1cccc(N2CCC3(CCC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane?
The InChIKey is KYYGCVRQWMKSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-21(19,20)12-5-2-4-11(13(12)16(17)18)15-9-8-14(10-15)6-3-7-14/h2,4-5H,3,6-10H2,1H3.
What are the key properties of 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane?
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane has a molecular weight of 310.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane is sourced from PubChem (CID 99780504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).