(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene

C21H23NO3S — CID 155935594

IUPAC(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene
SMILESCC1=C(c2ccccc2)C[C@@]2(CCCN2S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H23NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-14-6-13-21(22)15-20(17(2)25-21)18-7-4-3-5-8-18/h3-5,7-12H,6,13-15H2,1-2H3/t21-/m1/s1
InChIKeyVGJSWWAVKBDPRA-OAQYLSRUSA-N
MW369.49 g/mol
LogP4.33
Rot. Bonds3

About (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene

(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene (PubChem CID 155935594) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene
PubChem CID155935594
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene
SMILESCC1=C(c2ccccc2)C[C@@]2(CCCN2S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H23NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-14-6-13-21(22)15-20(17(2)25-21)18-7-4-3-5-8-18/h3-5,7-12H,6,13-15H2,1-2H3/t21-/m1/s1
InChIKeyVGJSWWAVKBDPRA-OAQYLSRUSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
1-(4-methylphenyl)sulfonyl-2-phenyl-4,5-dihydroimidazole
CID 34885089
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-(4-phenylphenyl)ethenyl]azepane
CID 165177342
azulene;4-methylbenzenesulfonic acid
CID 172756596
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022

Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene?
The IUPAC name of (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene (CID 155935594) is (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene.
What is the SMILES notation for (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene?
The canonical SMILES for (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene is CC1=C(c2ccccc2)C[C@@]2(CCCN2S(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene?
The InChIKey is VGJSWWAVKBDPRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16-9-11-19(12-10-16)26(23,24)22-14-6-13-21(22)15-20(17(2)25-21)18-7-4-3-5-8-18/h3-5,7-12H,6,13-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene?
(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene has a molecular weight of 369.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene is sourced from PubChem (CID 155935594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).