(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane

C13H17NO2S — CID 125495258

IUPAC(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@]32C)cc1
InChIInChI=1S/C13H17NO2S/c1-10-5-7-11(8-6-10)17(15,16)14-12-4-3-9-13(12,14)2/h5-8,12H,3-4,9H2,1-2H3/t12-,13-,14?/m1/s1
InChIKeyWLCFWHDMHJVJOU-ZFXTZCCVSA-N
MW251.35 g/mol
LogP2.31
Rot. Bonds2

About (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane

(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane (PubChem CID 125495258) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
PubChem CID125495258
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@]32C)cc1
InChIInChI=1S/C13H17NO2S/c1-10-5-7-11(8-6-10)17(15,16)14-12-4-3-9-13(12,14)2/h5-8,12H,3-4,9H2,1-2H3/t12-,13-,14?/m1/s1
InChIKeyWLCFWHDMHJVJOU-ZFXTZCCVSA-N
XLogP2.31
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11514842
(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
(1R,3R,5R,7S)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11609465
(1S,3R,5R,7R)-1-methyl-8-(4-methylphenyl)sulfonyl-5-propan-2-yl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 102327207
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane (CID 125495258) is (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@]32C)cc1.
What is the InChIKey of (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The InChIKey is WLCFWHDMHJVJOU-ZFXTZCCVSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-5-7-11(8-6-10)17(15,16)14-12-4-3-9-13(12,14)2/h5-8,12H,3-4,9H2,1-2H3/t12-,13-,14?/m1/s1.
What are the key properties of (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane has a molecular weight of 251.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 125495258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).