1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid

C12H16N2O5S — CID 80714476

IUPAC1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC2CC3CCC2O3)cc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-14-6-8(5-10(14)12(15)16)20(17,18)13-9-4-7-2-3-11(9)19-7/h5-7,9,11,13H,2-4H2,1H3,(H,15,16)
InChIKeyMQFMTJHQRNFPMB-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.32
Rot. Bonds4

About 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid

1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 80714476) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID80714476
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC2CC3CCC2O3)cc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-14-6-8(5-10(14)12(15)16)20(17,18)13-9-4-7-2-3-11(9)19-7/h5-7,9,11,13H,2-4H2,1H3,(H,15,16)
InChIKeyMQFMTJHQRNFPMB-UHFFFAOYSA-N
XLogP0.32
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 80715171
4-[(3,4-dimethylcyclohexyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 64741708
3-[4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 80716018
5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714939
5-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)thiophene-3-carboxylic acid
CID 80715544
4-[[(1R,2S)-2-cyclobutylcyclopropyl]sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 126821603
1-ethyl-5-(methylaminomethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrole-3-sulfonamide
CID 106072874
4-[(3-hydroxycyclobutyl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 66004509
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80601792
1-methyl-4-[(6-oxopiperidin-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 63663509
4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 63922118
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid (CID 80714476) is 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)NC2CC3CCC2O3)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is MQFMTJHQRNFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-14-6-8(5-10(14)12(15)16)20(17,18)13-9-4-7-2-3-11(9)19-7/h5-7,9,11,13H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid?
1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 80714476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).