(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene

C21H21NO3S — CID 11405951

IUPAC(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene
SMILESCc1ccc(S(=O)(=O)N2CC=C[C@]3(C=CCO3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S/c1-17-9-11-19(12-10-17)26(23,24)22-15-5-13-21(14-6-16-25-21)20(22)18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3/t20-,21-/m0/s1
InChIKeyLIFRQZCUXBBQSD-SFTDATJTSA-N
MW367.47 g/mol
LogP3.62
Rot. Bonds3

About (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene

(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene (PubChem CID 11405951) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene.

Molecular Properties

Compound Name(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene
PubChem CID11405951
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene
SMILESCc1ccc(S(=O)(=O)N2CC=C[C@]3(C=CCO3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S/c1-17-9-11-19(12-10-17)26(23,24)22-15-5-13-21(14-6-16-25-21)20(22)18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3/t20-,21-/m0/s1
InChIKeyLIFRQZCUXBBQSD-SFTDATJTSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 90424128
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1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene?
The IUPAC name of (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene (CID 11405951) is (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene.
What is the SMILES notation for (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene?
The canonical SMILES for (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene is Cc1ccc(S(=O)(=O)N2CC=C[C@]3(C=CCO3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene?
The InChIKey is LIFRQZCUXBBQSD-SFTDATJTSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-17-9-11-19(12-10-17)26(23,24)22-15-5-13-21(14-6-16-25-21)20(22)18-7-3-2-4-8-18/h2-14,20H,15-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene?
(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene has a molecular weight of 367.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene is sourced from PubChem (CID 11405951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).