1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid

C13H21N3O4S — CID 106019286

IUPAC1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCC2CCCN2C)cc1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-3-16-9-11(7-12(16)13(17)18)21(19,20)14-8-10-5-4-6-15(10)2/h7,9-10,14H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyBKYPSDUUJRSQBN-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.58
Rot. Bonds6

About 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid

1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 106019286) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
PubChem CID106019286
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCC2CCCN2C)cc1C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-3-16-9-11(7-12(16)13(17)18)21(19,20)14-8-10-5-4-6-15(10)2/h7,9-10,14H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyBKYPSDUUJRSQBN-UHFFFAOYSA-N
XLogP0.58
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
5-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-1-propylpyrrole-3-sulfonamide
CID 106094824
1-ethyl-4-[(1-methylpiperidin-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644573
1-ethyl-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 107215224
1-ethyl-4-[(1-methylpyrrolidin-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 61465078
1-ethyl-4-[(1-methylpyrazol-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644624
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
3-[4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 106019277
1-ethyl-4-(2-ethylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 43644497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid (CID 106019286) is 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)NCC2CCCN2C)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is BKYPSDUUJRSQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-16-9-11(7-12(16)13(17)18)21(19,20)14-8-10-5-4-6-15(10)2/h7,9-10,14H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid?
1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 106019286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).