3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid

C15H19NO4S — CID 61068457

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CC3CCC2C3)c1C
InChIInChI=1S/C15H19NO4S/c1-9-5-12(15(17)18)7-14(10(9)2)21(19,20)16-8-11-3-4-13(16)6-11/h5,7,11,13H,3-4,6,8H2,1-2H3,(H,17,18)
InChIKeyXCEIEWHQTFEHLD-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.17
Rot. Bonds3

About 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid

3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid (PubChem CID 61068457) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
PubChem CID61068457
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CC3CCC2C3)c1C
InChIInChI=1S/C15H19NO4S/c1-9-5-12(15(17)18)7-14(10(9)2)21(19,20)16-8-11-3-4-13(16)6-11/h5,7,11,13H,3-4,6,8H2,1-2H3,(H,17,18)
InChIKeyXCEIEWHQTFEHLD-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid (CID 61068457) is 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N2CC3CCC2C3)c1C.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid?
The InChIKey is XCEIEWHQTFEHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-5-12(15(17)18)7-14(10(9)2)21(19,20)16-8-11-3-4-13(16)6-11/h5,7,11,13H,3-4,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid?
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 61068457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).