(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione

C21H18N2O7S — CID 102335486

IUPAC(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O7S/c24-18-7-4-12-21(18)17(14-5-2-1-3-6-14)13-19(25)22(20(21)26)31(29,30)16-10-8-15(9-11-16)23(27)28/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,21-/m0/s1
InChIKeyZLTNLGKQEILFEX-UWJYYQICSA-N
MW442.45 g/mol
LogP2.57
Rot. Bonds4

About (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione

(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione (PubChem CID 102335486) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione.

Molecular Properties

Compound Name(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
PubChem CID102335486
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O7S/c24-18-7-4-12-21(18)17(14-5-2-1-3-6-14)13-19(25)22(20(21)26)31(29,30)16-10-8-15(9-11-16)23(27)28/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,21-/m0/s1
InChIKeyZLTNLGKQEILFEX-UWJYYQICSA-N
XLogP2.57
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335489
(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335494
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138965052
1-(4-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 101053011
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
The IUPAC name of (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione (CID 102335486) is (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione.
What is the SMILES notation for (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
The canonical SMILES for (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione is O=C1C[C@@H](c2ccccc2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
The InChIKey is ZLTNLGKQEILFEX-UWJYYQICSA-N. The full InChI is InChI=1S/C21H18N2O7S/c24-18-7-4-12-21(18)17(14-5-2-1-3-6-14)13-19(25)22(20(21)26)31(29,30)16-10-8-15(9-11-16)23(27)28/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-,21-/m0/s1.
What are the key properties of (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione?
(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione has a molecular weight of 442.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione is sourced from PubChem (CID 102335486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).