(5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane

C18H25NO2S — CID 102431755

IUPAC(5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane
SMILESC=C1CCC[C@]12CCCCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C18H25NO2S/c1-15-7-9-17(10-8-15)22(20,21)19-13-4-3-11-18(14-19)12-5-6-16(18)2/h7-10H,2-6,11-14H2,1H3/t18-/m0/s1
InChIKeyBOPOFWJEDDMLDP-SFHVURJKSA-N
MW319.47 g/mol
LogP3.90
Rot. Bonds2

About (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane

(5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane (PubChem CID 102431755) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane
PubChem CID102431755
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name(5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane
SMILESC=C1CCC[C@]12CCCCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C18H25NO2S/c1-15-7-9-17(10-8-15)22(20,21)19-13-4-3-11-18(14-19)12-5-6-16(18)2/h7-10H,2-6,11-14H2,1H3/t18-/m0/s1
InChIKeyBOPOFWJEDDMLDP-SFHVURJKSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
9-(4-methylphenyl)sulfonyl-2-(4-phenoxyphenyl)-2,9-diazaspiro[4.5]decan-1-one
CID 69435907
methylidene-(4-methylphenyl)-oxo-pyrrolidin-1-yl-λ6-sulfane
CID 143971562
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023

Frequently Asked Questions

What is the IUPAC name of (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane?
The IUPAC name of (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane (CID 102431755) is (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane.
What is the SMILES notation for (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane?
The canonical SMILES for (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane is C=C1CCC[C@]12CCCCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane?
The InChIKey is BOPOFWJEDDMLDP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-15-7-9-17(10-8-15)22(20,21)19-13-4-3-11-18(14-19)12-5-6-16(18)2/h7-10H,2-6,11-14H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane?
(5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane has a molecular weight of 319.47 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methylidene-7-(4-methylphenyl)sulfonyl-7-azaspiro[4.6]undecane is sourced from PubChem (CID 102431755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).