(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene

C17H23NO2S — CID 11738296

IUPAC(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@]3(C=CCCC3)C2)cc1
InChIInChI=1S/C17H23NO2S/c1-14-6-8-16(9-7-14)21(19,20)18-12-15(2)17(13-18)10-4-3-5-11-17/h4,6-10,15H,3,5,11-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyUCVDVLNCTGPPRW-NVXWUHKLSA-N
MW305.44 g/mol
LogP3.36
Rot. Bonds2

About (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene

(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene (PubChem CID 11738296) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
PubChem CID11738296
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@]3(C=CCCC3)C2)cc1
InChIInChI=1S/C17H23NO2S/c1-14-6-8-16(9-7-14)21(19,20)18-12-15(2)17(13-18)10-4-3-5-11-17/h4,6-10,15H,3,5,11-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyUCVDVLNCTGPPRW-NVXWUHKLSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.36
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

4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
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
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The IUPAC name of (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene (CID 11738296) is (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene.
What is the SMILES notation for (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The canonical SMILES for (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene is Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@]3(C=CCCC3)C2)cc1.
What is the InChIKey of (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
The InChIKey is UCVDVLNCTGPPRW-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-14-6-8-16(9-7-14)21(19,20)18-12-15(2)17(13-18)10-4-3-5-11-17/h4,6-10,15H,3,5,11-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene?
(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene has a molecular weight of 305.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene is sourced from PubChem (CID 11738296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).