7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H25NO4S — CID 122072240

IUPAC7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C18H25NO4S/c1-4-18(2,3)12-5-8-14(9-6-12)24(22,23)19-13-7-10-16(19)15(11-13)17(20)21/h5-6,8-9,13,15-16H,4,7,10-11H2,1-3H3,(H,20,21)
InChIKeyWDJCEBFZNOBQDD-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.00
Rot. Bonds5

About 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072240) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072240
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C18H25NO4S/c1-4-18(2,3)12-5-8-14(9-6-12)24(22,23)19-13-7-10-16(19)15(11-13)17(20)21/h5-6,8-9,13,15-16H,4,7,10-11H2,1-3H3,(H,20,21)
InChIKeyWDJCEBFZNOBQDD-UHFFFAOYSA-N
XLogP3.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072240) is 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCC(C)(C)c1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1.
What is the InChIKey of 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WDJCEBFZNOBQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-4-18(2,3)12-5-8-14(9-6-12)24(22,23)19-13-7-10-16(19)15(11-13)17(20)21/h5-6,8-9,13,15-16H,4,7,10-11H2,1-3H3,(H,20,21).
What are the key properties of 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).