7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16F3NO4S — CID 122072661

IUPAC7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)ccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c1-8-6-10(3-4-12(8)15(16,17)18)24(22,23)19-9-2-5-13(19)11(7-9)14(20)21/h3-4,6,9,11,13H,2,5,7H2,1H3,(H,20,21)
InChIKeyCGIUBYQXZCMDMQ-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.64
Rot. Bonds3

About 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072661) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072661
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)ccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c1-8-6-10(3-4-12(8)15(16,17)18)24(22,23)19-9-2-5-13(19)11(7-9)14(20)21/h3-4,6,9,11,13H,2,5,7H2,1H3,(H,20,21)
InChIKeyCGIUBYQXZCMDMQ-UHFFFAOYSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072661) is 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)ccc1C(F)(F)F.
What is the InChIKey of 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CGIUBYQXZCMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-8-6-10(3-4-12(8)15(16,17)18)24(22,23)19-9-2-5-13(19)11(7-9)14(20)21/h3-4,6,9,11,13H,2,5,7H2,1H3,(H,20,21).
What are the key properties of 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 363.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).