2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane

C17H24N2O4S — CID 51032313

IUPAC2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2C[N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O4S/c1-14-5-7-16(8-6-14)24(22,23)18-13-17(9-3-2-4-10-17)11-15(18)12-19(20)21/h5-8,15H,2-4,9-13H2,1H3
InChIKeyIRJBRFJIDFWFKW-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane

2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane (PubChem CID 51032313) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
PubChem CID51032313
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2C[N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O4S/c1-14-5-7-16(8-6-14)24(22,23)18-13-17(9-3-2-4-10-17)11-15(18)12-19(20)21/h5-8,15H,2-4,9-13H2,1H3
InChIKeyIRJBRFJIDFWFKW-UHFFFAOYSA-N
XLogP2.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.99
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

[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
3-[(4-methylphenyl)sulfanylmethyl]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decane
CID 132574259
2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
CID 122216127
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 51032453
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
CID 177419230
6-(benzenesulfonyl)-7-methyl-6-azaspiro[3.4]octane
CID 168897842
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane (CID 51032313) is 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CC3(CCCCC3)CC2C[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane?
The InChIKey is IRJBRFJIDFWFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-14-5-7-16(8-6-14)24(22,23)18-13-17(9-3-2-4-10-17)11-15(18)12-19(20)21/h5-8,15H,2-4,9-13H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane?
2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane has a molecular weight of 352.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-(nitromethyl)-2-azaspiro[4.5]decane is sourced from PubChem (CID 51032313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).