7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C17H21NO6S — CID 122072317

IUPAC7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C17H21NO6S/c1-9-6-11(17(21)24-3)7-15(10(9)2)25(22,23)18-12-4-5-14(18)13(8-12)16(19)20/h6-7,12-14H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyJSFPTCGDVBTUJV-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.72
Rot. Bonds4

About 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072317) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072317
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C17H21NO6S/c1-9-6-11(17(21)24-3)7-15(10(9)2)25(22,23)18-12-4-5-14(18)13(8-12)16(19)20/h6-7,12-14H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyJSFPTCGDVBTUJV-UHFFFAOYSA-N
XLogP1.72
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072358
7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
7-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072599
7-(2,5-dimethyl-4-nitrophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072677
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072440
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072532
7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483

Frequently Asked Questions

What is the IUPAC name of 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072317) is 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1cc(C)c(C)c(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1.
What is the InChIKey of 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JSFPTCGDVBTUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-9-6-11(17(21)24-3)7-15(10(9)2)25(22,23)18-12-4-5-14(18)13(8-12)16(19)20/h6-7,12-14H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 367.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).