1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid

C12H21N3O4S — CID 61403829

IUPAC1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
SMILESCCNCCCNS(=O)(=O)c1cc(C(=O)O)n(CC)c1
InChIInChI=1S/C12H21N3O4S/c1-3-13-6-5-7-14-20(18,19)10-8-11(12(16)17)15(4-2)9-10/h8-9,13-14H,3-7H2,1-2H3,(H,16,17)
InChIKeyDUZZJBDFDYCAOH-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.48
Rot. Bonds9

About 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid

1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 61403829) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
PubChem CID61403829
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
SMILESCCNCCCNS(=O)(=O)c1cc(C(=O)O)n(CC)c1
InChIInChI=1S/C12H21N3O4S/c1-3-13-6-5-7-14-20(18,19)10-8-11(12(16)17)15(4-2)9-10/h8-9,13-14H,3-7H2,1-2H3,(H,16,17)
InChIKeyDUZZJBDFDYCAOH-UHFFFAOYSA-N
XLogP0.48
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61403782
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
1-ethyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644646
1-ethyl-4-(3-hydroxybutylsulfamoyl)pyrrole-2-carboxylic acid
CID 64928887
1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780
1-ethyl-4-(2-pyrazol-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 61462573
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
1-ethyl-4-(2-methylbutan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644182

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid (CID 61403829) is 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid is CCNCCCNS(=O)(=O)c1cc(C(=O)O)n(CC)c1.
What is the InChIKey of 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is DUZZJBDFDYCAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-3-13-6-5-7-14-20(18,19)10-8-11(12(16)17)15(4-2)9-10/h8-9,13-14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid?
1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 61403829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).