7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16FNO4S — CID 122072534

IUPAC7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(F)c1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H16FNO4S/c1-8-3-2-4-11(15)13(8)21(19,20)16-9-5-6-12(16)10(7-9)14(17)18/h2-4,9-10,12H,5-7H2,1H3,(H,17,18)
InChIKeyGUUCGDKFROYVFQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.76
Rot. Bonds3

About 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072534) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072534
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(F)c1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H16FNO4S/c1-8-3-2-4-11(15)13(8)21(19,20)16-9-5-6-12(16)10(7-9)14(17)18/h2-4,9-10,12H,5-7H2,1H3,(H,17,18)
InChIKeyGUUCGDKFROYVFQ-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747563
2-(2-cyclohexyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid
CID 25145876
7-(2-Chloro-3-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072481
2-[1-[2-(Trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid
CID 18448549
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-(4-Methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521762
Methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 74078880
(2S,3R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 11689099
2-[1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010269
2-[1-(5-Fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010405
2-[1-(2-Fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61370101
2-[1-(3-Fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61370102

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072534) is 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc(F)c1S(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GUUCGDKFROYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-8-3-2-4-11(15)13(8)21(19,20)16-9-5-6-12(16)10(7-9)14(17)18/h2-4,9-10,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).