1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid

C7H9NO4S — CID 130741951

IUPAC1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
SMILESCn1cc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C7H9NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyMIZPDNOBWPLZJK-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.13
Rot. Bonds2

About 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid

1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid (PubChem CID 130741951) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
PubChem CID130741951
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
SMILESCn1cc(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C7H9NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyMIZPDNOBWPLZJK-UHFFFAOYSA-N
XLogP0.13
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
4-(1,3-dihydroxypropan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 65312614
4-[2-hydroxyethyl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 54876261
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
4-(2-methoxyethoxysulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 82706005
1-methyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43552078
4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
4-[(2-amino-2-oxoethoxy)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 112672409
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 113437784
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
4-[(1-amino-3-methyl-1-oxobutan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 104654705

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid (CID 130741951) is 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid is Cn1cc(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is MIZPDNOBWPLZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-8-4-5(13(2,11)12)3-6(8)7(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid?
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 203.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 130741951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).