1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane

C20H22N2O4S — CID 122222398

IUPAC1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC(c3ccccc3)CC23CCCC3)cc1
InChIInChI=1S/C20H22N2O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-17(16-6-2-1-3-7-16)14-20(21)12-4-5-13-20/h1-3,6-11,17H,4-5,12-15H2
InChIKeyWOYZPDMLJPIYDD-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.09
Rot. Bonds4

About 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane

1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane (PubChem CID 122222398) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
PubChem CID122222398
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC(c3ccccc3)CC23CCCC3)cc1
InChIInChI=1S/C20H22N2O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-17(16-6-2-1-3-7-16)14-20(21)12-4-5-13-20/h1-3,6-11,17H,4-5,12-15H2
InChIKeyWOYZPDMLJPIYDD-UHFFFAOYSA-N
XLogP4.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.09
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

2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178
1-(benzenesulfonyl)-2,2-diethyl-4-phenylpyrrolidine
CID 156698182
(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335486
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469234
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane (CID 122222398) is 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane is O=[N+]([O-])c1ccc(S(=O)(=O)N2CC(c3ccccc3)CC23CCCC3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane?
The InChIKey is WOYZPDMLJPIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-17(16-6-2-1-3-7-16)14-20(21)12-4-5-13-20/h1-3,6-11,17H,4-5,12-15H2.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane?
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane has a molecular weight of 386.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane is sourced from PubChem (CID 122222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).