4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid

C13H20N2O4S2 — CID 106426813

IUPAC4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
SMILESC=CCSCCNS(=O)(=O)c1cc(C(=O)O)n(CCC)c1
InChIInChI=1S/C13H20N2O4S2/c1-3-6-15-10-11(9-12(15)13(16)17)21(18,19)14-5-8-20-7-4-2/h4,9-10,14H,2-3,5-8H2,1H3,(H,16,17)
InChIKeyOCJXXACMCPBTNN-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.79
Rot. Bonds10

About 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid

4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid (PubChem CID 106426813) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
PubChem CID106426813
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
SMILESC=CCSCCNS(=O)(=O)c1cc(C(=O)O)n(CCC)c1
InChIInChI=1S/C13H20N2O4S2/c1-3-6-15-10-11(9-12(15)13(16)17)21(18,19)14-5-8-20-7-4-2/h4,9-10,14H,2-3,5-8H2,1H3,(H,16,17)
InChIKeyOCJXXACMCPBTNN-UHFFFAOYSA-N
XLogP1.79
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61403782
4-(2,3-dihydroxypropylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 66169532
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
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-[(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
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61464739
1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid (CID 106426813) is 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid is C=CCSCCNS(=O)(=O)c1cc(C(=O)O)n(CCC)c1.
What is the InChIKey of 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
The InChIKey is OCJXXACMCPBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-3-6-15-10-11(9-12(15)13(16)17)21(18,19)14-5-8-20-7-4-2/h4,9-10,14H,2-3,5-8H2,1H3,(H,16,17).
What are the key properties of 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 106426813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).