2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C16H22N2O7S — CID 18613560

IUPAC2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCOc1cc(NS(=O)(=O)N2C3CCC(C3)C2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H22N2O7S/c1-23-12-7-10(8-13(24-2)15(12)25-3)17-26(21,22)18-11-5-4-9(6-11)14(18)16(19)20/h7-9,11,14,17H,4-6H2,1-3H3,(H,19,20)
InChIKeyDRXYTPLYXQNVLU-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.31
Rot. Bonds7

About 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 18613560) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID18613560
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCOc1cc(NS(=O)(=O)N2C3CCC(C3)C2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C16H22N2O7S/c1-23-12-7-10(8-13(24-2)15(12)25-3)17-26(21,22)18-11-5-4-9(6-11)14(18)16(19)20/h7-9,11,14,17H,4-6H2,1-3H3,(H,19,20)
InChIKeyDRXYTPLYXQNVLU-UHFFFAOYSA-N
XLogP1.31
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379015
ethane;formic acid;2-methyl-N-(3,4,5-trimethoxyphenyl)piperidine-1-sulfonamide
CID 142067161
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
1-bromo-N-(3,4,5-trimethoxyphenyl)methanesulfonamide
CID 83092973
(2S)-N-(3-piperidin-1-ylpropyl)-1-[(3,4,5-trimethoxyphenyl)sulfamoyl]piperidine-2-carboxamide
CID 10117716
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119910886
2-(3-cyclopropyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 39920703
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 11914594
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6599122
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672
2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 18437279
4-(benzenesulfonyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90589401

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 18613560) is 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is COc1cc(NS(=O)(=O)N2C3CCC(C3)C2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is DRXYTPLYXQNVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-23-12-7-10(8-13(24-2)15(12)25-3)17-26(21,22)18-11-5-4-9(6-11)14(18)16(19)20/h7-9,11,14,17H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)sulfamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 18613560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).