(2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane

C13H17NO3S — CID 135078326

IUPAC(2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
SMILESCO[C@@H]1CC[C@H]2C1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)18(15,16)14-11-7-8-12(17-2)13(11)14/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13?,14?/m0/s1
InChIKeyRAQMICZIAQKLGK-MRFVTOPCSA-N
MW267.35 g/mol
LogP1.55
Rot. Bonds3

About (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane

(2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane (PubChem CID 135078326) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
PubChem CID135078326
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
SMILESCO[C@@H]1CC[C@H]2C1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)18(15,16)14-11-7-8-12(17-2)13(11)14/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13?,14?/m0/s1
InChIKeyRAQMICZIAQKLGK-MRFVTOPCSA-N
XLogP1.55
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The IUPAC name of (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane (CID 135078326) is (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The canonical SMILES for (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane is CO[C@@H]1CC[C@H]2C1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
The InChIKey is RAQMICZIAQKLGK-MRFVTOPCSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-3-5-10(6-4-9)18(15,16)14-11-7-8-12(17-2)13(11)14/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13?,14?/m0/s1.
What are the key properties of (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane?
(2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane has a molecular weight of 267.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methoxy-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135078326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).