1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid

C11H17N3O4S — CID 61405035

IUPAC1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-2-13-8-9(7-10(13)11(15)16)19(17,18)14-5-3-12-4-6-14/h7-8,12H,2-6H2,1H3,(H,15,16)
InChIKeyGCUPIUWMZFTNEL-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.20
Rot. Bonds4

About 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid

1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 61405035) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID61405035
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-2-13-8-9(7-10(13)11(15)16)19(17,18)14-5-3-12-4-6-14/h7-8,12H,2-6H2,1H3,(H,15,16)
InChIKeyGCUPIUWMZFTNEL-UHFFFAOYSA-N
XLogP-0.20
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-1-ethylpyrrole-2-carboxylic acid
CID 106668340
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 107215224
1-ethyl-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 62988344
N,1-dimethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxamide
CID 43362225
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 16780059
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60952181

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid (CID 61405035) is 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is GCUPIUWMZFTNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-2-13-8-9(7-10(13)11(15)16)19(17,18)14-5-3-12-4-6-14/h7-8,12H,2-6H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid?
1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 61405035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).