4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

C12H19N3O4S — CID 16780059

IUPAC4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCCN1CCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-14-4-6-15(7-5-14)20(18,19)10-8-11(12(16)17)13(2)9-10/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyWCAKGWBCDBOOGH-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.05
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid

4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 16780059) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID16780059
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCCN1CCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-14-4-6-15(7-5-14)20(18,19)10-8-11(12(16)17)13(2)9-10/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyWCAKGWBCDBOOGH-UHFFFAOYSA-N
XLogP0.05
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyclopropylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 60951652
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-1-methylpyrrole-2-carboxylic acid
CID 99603317
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 113437784
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
4-(3-aminopyrrolidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 55029596
4-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60860756
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
1-ethyl-4-piperazin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 61405035
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 107214986
1-methyl-4-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 30291355
1-ethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644162

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid (CID 16780059) is 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is CCN1CCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is WCAKGWBCDBOOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-4-6-15(7-5-14)20(18,19)10-8-11(12(16)17)13(2)9-10/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid?
4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 16780059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).