1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid

C13H20N2O4S — CID 43644162

IUPAC1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-3-14-9-11(8-12(14)13(16)17)20(18,19)15-6-4-10(2)5-7-15/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyOYGYURBDXKGTCZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.63
Rot. Bonds4

About 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid

1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid (PubChem CID 43644162) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
PubChem CID43644162
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-3-14-9-11(8-12(14)13(16)17)20(18,19)15-6-4-10(2)5-7-15/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyOYGYURBDXKGTCZ-UHFFFAOYSA-N
XLogP1.63
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-1-ethylpyrrole-2-carboxylic acid
CID 106668340
1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 61405035
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 62988344
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 107215224
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60952181
1-ethyl-4-[(1-methylpiperidin-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644573
1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 106019286
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
[1-ethyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylpyrrol-2-yl]methanol
CID 103504140

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid (CID 43644162) is 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
The InChIKey is OYGYURBDXKGTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-14-9-11(8-12(14)13(16)17)20(18,19)15-6-4-10(2)5-7-15/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid?
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43644162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).