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

C13H23N3O4S — CID 61403782

IUPAC4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)NCCCNCC)cc1C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-3-8-16-10-11(9-12(16)13(17)18)21(19,20)15-7-5-6-14-4-2/h9-10,14-15H,3-8H2,1-2H3,(H,17,18)
InChIKeyKFMXJLZURNDJIC-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.87
Rot. Bonds10

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

4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid (PubChem CID 61403782) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
PubChem CID61403782
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)NCCCNCC)cc1C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-3-8-16-10-11(9-12(16)13(17)18)21(19,20)15-7-5-6-14-4-2/h9-10,14-15H,3-8H2,1-2H3,(H,17,18)
InChIKeyKFMXJLZURNDJIC-UHFFFAOYSA-N
XLogP0.87
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.87
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

1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
CID 61403829
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394
4-(2,3-dimethylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 64571046
4-[(2-methoxy-2-oxoethyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644286
4-(2-methylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 62693061
4-(2,3-dihydroxypropylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 66169532
4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 106426813
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 115358273
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 66185336
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546
4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61464739
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid (CID 61403782) is 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid is CCCn1cc(S(=O)(=O)NCCCNCC)cc1C(=O)O.
What is the InChIKey of 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The InChIKey is KFMXJLZURNDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-3-8-16-10-11(9-12(16)13(17)18)21(19,20)15-7-5-6-14-4-2/h9-10,14-15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid?
4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 61403782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).