1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid

C12H18N2O4S — CID 43644167

IUPAC1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9(2)14-8-10(7-11(14)12(15)16)19(17,18)13-5-3-4-6-13/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyBRNNAXAWNWSMKV-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.55
Rot. Bonds4

About 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid

1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 43644167) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID43644167
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9(2)14-8-10(7-11(14)12(15)16)19(17,18)13-5-3-4-6-13/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyBRNNAXAWNWSMKV-UHFFFAOYSA-N
XLogP1.55
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293
4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 107215988
4-(4-aminopiperidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61402858
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62941698
1-cyclopropyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644291
4-(3-methylmorpholin-4-yl)sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644635
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61206942
4-[2-hydroxypropyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62332568
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435
1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 60951201
1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644406

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid (CID 43644167) is 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid is CC(C)n1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is BRNNAXAWNWSMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(2)14-8-10(7-11(14)12(15)16)19(17,18)13-5-3-4-6-13/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid?
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43644167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).