(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione

C21H17ClN2O7S — CID 102335489

IUPAC(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2cccc(Cl)c2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17ClN2O7S/c22-14-4-1-3-13(11-14)17-12-19(26)23(20(27)21(17)10-2-5-18(21)25)32(30,31)16-8-6-15(7-9-16)24(28)29/h1,3-4,6-9,11,17H,2,5,10,12H2/t17-,21-/m0/s1
InChIKeyKUCIPJGGMQLGJI-UWJYYQICSA-N
MW476.89 g/mol
LogP3.22
Rot. Bonds4

About (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione

(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione (PubChem CID 102335489) has the molecular formula C21H17ClN2O7S and a molecular weight of 476.89 g/mol. Its IUPAC name is (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione.

Molecular Properties

Compound Name(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
PubChem CID102335489
Molecular FormulaC21H17ClN2O7S
Molecular Weight476.89 g/mol
Exact Mass476.04
IUPAC Name(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
SMILESO=C1C[C@@H](c2cccc(Cl)c2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17ClN2O7S/c22-14-4-1-3-13(11-14)17-12-19(26)23(20(27)21(17)10-2-5-18(21)25)32(30,31)16-8-6-15(7-9-16)24(28)29/h1,3-4,6-9,11,17H,2,5,10,12H2/t17-,21-/m0/s1
InChIKeyKUCIPJGGMQLGJI-UWJYYQICSA-N
XLogP3.22
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.22
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)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335486
(5S,10S)-10-phenyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335494
5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
CID 71613858
(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine
CID 135058790
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
1-(4-nitrophenyl)sulfonylpiperidin-2-one
CID 53406269
N-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42949023
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656253
ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
The IUPAC name of (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione (CID 102335489) is (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione.
What is the SMILES notation for (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
The canonical SMILES for (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione is O=C1C[C@@H](c2cccc(Cl)c2)[C@]2(CCCC2=O)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
The InChIKey is KUCIPJGGMQLGJI-UWJYYQICSA-N. The full InChI is InChI=1S/C21H17ClN2O7S/c22-14-4-1-3-13(11-14)17-12-19(26)23(20(27)21(17)10-2-5-18(21)25)32(30,31)16-8-6-15(7-9-16)24(28)29/h1,3-4,6-9,11,17H,2,5,10,12H2/t17-,21-/m0/s1.
What are the key properties of (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione?
(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione has a molecular weight of 476.89 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione is sourced from PubChem (CID 102335489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).