4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid

C14H20N2O4S — CID 106224200

IUPAC4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)n(CCC)c1
InChIInChI=1S/C14H20N2O4S/c1-4-7-11(6-3)15-21(19,20)12-9-13(14(17)18)16(10-12)8-5-2/h3,9-11,15H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyBQFGLIRJSGCTFA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.68
Rot. Bonds8

About 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid

4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid (PubChem CID 106224200) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
PubChem CID106224200
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)n(CCC)c1
InChIInChI=1S/C14H20N2O4S/c1-4-7-11(6-3)15-21(19,20)12-9-13(14(17)18)16(10-12)8-5-2/h3,9-11,15H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyBQFGLIRJSGCTFA-UHFFFAOYSA-N
XLogP1.68
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61464739
4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 82925470
4-(2,3-dimethylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 64571046
4-(2-methylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 62693061
4-(2,3-dihydroxypropylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 66169532
4-[(2-methoxy-2-oxoethyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644286
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-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61403782
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898891

Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid (CID 106224200) is 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid is C#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)n(CCC)c1.
What is the InChIKey of 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
The InChIKey is BQFGLIRJSGCTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-7-11(6-3)15-21(19,20)12-9-13(14(17)18)16(10-12)8-5-2/h3,9-11,15H,4-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid?
4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 106224200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).