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

C15H19NO5S — CID 122072483

IUPAC7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C15H19NO5S/c1-21-9-10-2-5-12(6-3-10)22(19,20)16-11-4-7-14(16)13(8-11)15(17)18/h2-3,5-6,11,13-14H,4,7-9H2,1H3,(H,17,18)
InChIKeyUFIJUKDUEXPGLU-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.46
Rot. Bonds5

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

7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072483) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072483
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C15H19NO5S/c1-21-9-10-2-5-12(6-3-10)22(19,20)16-11-4-7-14(16)13(8-11)15(17)18/h2-3,5-6,11,13-14H,4,7-9H2,1H3,(H,17,18)
InChIKeyUFIJUKDUEXPGLU-UHFFFAOYSA-N
XLogP1.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072273
7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072437
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243
7-[(4-methylphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072666
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072661
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-[(3-methoxyphenyl)methylsulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072249
7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521

Frequently Asked Questions

What is the IUPAC name of 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072483) is 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COCc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1.
What is the InChIKey of 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UFIJUKDUEXPGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-9-10-2-5-12(6-3-10)22(19,20)16-11-4-7-14(16)13(8-11)15(17)18/h2-3,5-6,11,13-14H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).