3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane

C16H22N2O4S — CID 177419230

IUPAC3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
SMILESCC1CC2(CCCCC2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-13-11-16(9-5-2-6-10-16)12-17(13)23(21,22)15-8-4-3-7-14(15)18(19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyAJEWNIYDFAJGQR-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.33
Rot. Bonds3

About 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane

3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane (PubChem CID 177419230) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
PubChem CID177419230
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
SMILESCC1CC2(CCCCC2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-13-11-16(9-5-2-6-10-16)12-17(13)23(21,22)15-8-4-3-7-14(15)18(19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3
InChIKeyAJEWNIYDFAJGQR-UHFFFAOYSA-N
XLogP3.33
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfonyl-3-phenylsulfanylpiperidine
CID 102441508
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
CID 51032313
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane?
The IUPAC name of 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane (CID 177419230) is 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane.
What is the SMILES notation for 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane?
The canonical SMILES for 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane is CC1CC2(CCCCC2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane?
The InChIKey is AJEWNIYDFAJGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-13-11-16(9-5-2-6-10-16)12-17(13)23(21,22)15-8-4-3-7-14(15)18(19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3.
What are the key properties of 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane?
3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane has a molecular weight of 338.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane is sourced from PubChem (CID 177419230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).