(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H17NO4S — CID 23650612

IUPAC(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)C3)cc1
InChIInChI=1S/C14H17NO4S/c1-9-2-5-11(6-3-9)20(18,19)15-10-4-7-13(15)12(8-10)14(16)17/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)/t10-,12-,13+/m0/s1
InChIKeyHYCWQNSQLCBARO-WCFLWFBJSA-N
MW295.36 g/mol
LogP1.62
Rot. Bonds3

About (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23650612) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23650612
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)C3)cc1
InChIInChI=1S/C14H17NO4S/c1-9-2-5-11(6-3-9)20(18,19)15-10-4-7-13(15)12(8-10)14(16)17/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)/t10-,12-,13+/m0/s1
InChIKeyHYCWQNSQLCBARO-WCFLWFBJSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 23650612) is (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@H](C(=O)O)C3)cc1.
What is the InChIKey of (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HYCWQNSQLCBARO-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-2-5-11(6-3-9)20(18,19)15-10-4-7-13(15)12(8-10)14(16)17/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)/t10-,12-,13+/m0/s1.
What are the key properties of (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23650612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).