7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16ClNO4S — CID 122072481

IUPAC7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1Cl
InChIInChI=1S/C14H16ClNO4S/c1-8-3-2-4-12(13(8)15)21(19,20)16-9-5-6-11(16)10(7-9)14(17)18/h2-4,9-11H,5-7H2,1H3,(H,17,18)
InChIKeyKINKKYJQZRNEGE-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.27
Rot. Bonds3

About 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072481) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072481
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1Cl
InChIInChI=1S/C14H16ClNO4S/c1-8-3-2-4-12(13(8)15)21(19,20)16-9-5-6-11(16)10(7-9)14(17)18/h2-4,9-11H,5-7H2,1H3,(H,17,18)
InChIKeyKINKKYJQZRNEGE-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072481) is 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1Cl.
What is the InChIKey of 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KINKKYJQZRNEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-8-3-2-4-12(13(8)15)21(19,20)16-9-5-6-11(16)10(7-9)14(17)18/h2-4,9-11H,5-7H2,1H3,(H,17,18).
What are the key properties of 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).