7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO6S — CID 122072243

IUPAC7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C16H19NO6S/c1-2-23-16(20)10-4-3-5-12(8-10)24(21,22)17-11-6-7-14(17)13(9-11)15(18)19/h3-5,8,11,13-14H,2,6-7,9H2,1H3,(H,18,19)
InChIKeyVTSJGEKKJMBPIG-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.49
Rot. Bonds5

About 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072243) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072243
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C16H19NO6S/c1-2-23-16(20)10-4-3-5-12(8-10)24(21,22)17-11-6-7-14(17)13(9-11)15(18)19/h3-5,8,11,13-14H,2,6-7,9H2,1H3,(H,18,19)
InChIKeyVTSJGEKKJMBPIG-UHFFFAOYSA-N
XLogP1.49
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
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
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072317
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072532
7-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072599

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072243) is 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1.
What is the InChIKey of 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VTSJGEKKJMBPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-2-23-16(20)10-4-3-5-12(8-10)24(21,22)17-11-6-7-14(17)13(9-11)15(18)19/h3-5,8,11,13-14H,2,6-7,9H2,1H3,(H,18,19).
What are the key properties of 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).