3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H15NO4S — CID 3796132

IUPAC3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC3CC3C2C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-8-2-4-10(5-3-8)19(17,18)14-7-9-6-11(9)12(14)13(15)16/h2-5,9,11-12H,6-7H2,1H3,(H,15,16)
InChIKeyQWPCMWVCXJFTLR-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.09
Rot. Bonds3

About 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 3796132) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID3796132
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC3CC3C2C(=O)O)cc1
InChIInChI=1S/C13H15NO4S/c1-8-2-4-10(5-3-8)19(17,18)14-7-9-6-11(9)12(14)13(15)16/h2-5,9,11-12H,6-7H2,1H3,(H,15,16)
InChIKeyQWPCMWVCXJFTLR-UHFFFAOYSA-N
XLogP1.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 3796132) is 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC3CC3C2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is QWPCMWVCXJFTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8-2-4-10(5-3-8)19(17,18)14-7-9-6-11(9)12(14)13(15)16/h2-5,9,11-12H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 3796132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).