4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid

C13H21N3O4S — CID 63168236

IUPAC4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCCN(CC)C1CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-15(4-2)10-5-6-16(9-10)21(19,20)11-7-12(13(17)18)14-8-11/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyOMNJWODEBKLVLE-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.82
Rot. Bonds6

About 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid

4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 63168236) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid
PubChem CID63168236
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid
SMILESCCN(CC)C1CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-15(4-2)10-5-6-16(9-10)21(19,20)11-7-12(13(17)18)14-8-11/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyOMNJWODEBKLVLE-UHFFFAOYSA-N
XLogP0.82
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 28740525
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
4-(2-ethylmorpholin-4-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43562582
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568
1-(2-chloropyrimidin-5-yl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63169046
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
4-[cyclopropyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43270298
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137
4-[cycloheptyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43613838

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid (CID 63168236) is 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid is CCN(CC)C1CCN(S(=O)(=O)c2c[nH]c(C(=O)O)c2)C1.
What is the InChIKey of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OMNJWODEBKLVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-15(4-2)10-5-6-16(9-10)21(19,20)11-7-12(13(17)18)14-8-11/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid?
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 63168236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).