4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C11H18N2O4S2 — CID 43644614

IUPAC4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCSCCNS(=O)(=O)c1cc(C(=O)O)n(C(C)C)c1
InChIInChI=1S/C11H18N2O4S2/c1-8(2)13-7-9(6-10(13)11(14)15)19(16,17)12-4-5-18-3/h6-8,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyLZIRRSAJSGPQNV-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.41
Rot. Bonds7

About 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid

4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 43644614) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID43644614
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCSCCNS(=O)(=O)c1cc(C(=O)O)n(C(C)C)c1
InChIInChI=1S/C11H18N2O4S2/c1-8(2)13-7-9(6-10(13)11(14)15)19(16,17)12-4-5-18-3/h6-8,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyLZIRRSAJSGPQNV-UHFFFAOYSA-N
XLogP1.41
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpentylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61044010
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
CID 63226046
4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61206942
1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
CID 113437792
1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644406
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43525958
4-[2-hydroxypropyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62332568
4-[ethyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644484
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 43644614) is 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid is CSCCNS(=O)(=O)c1cc(C(=O)O)n(C(C)C)c1.
What is the InChIKey of 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is LZIRRSAJSGPQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-8(2)13-7-9(6-10(13)11(14)15)19(16,17)12-4-5-18-3/h6-8,12H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43644614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).