1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid

C11H18N2O4S2 — CID 113437792

IUPAC1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCSCCCCNS(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C11H18N2O4S2/c1-13-8-9(7-10(13)11(14)15)19(16,17)12-5-3-4-6-18-2/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyLZGXMHVEELECES-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.14
Rot. Bonds8

About 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid

1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 113437792) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID113437792
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCSCCCCNS(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C11H18N2O4S2/c1-13-8-9(7-10(13)11(14)15)19(16,17)12-5-3-4-6-18-2/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyLZGXMHVEELECES-UHFFFAOYSA-N
XLogP1.14
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.14
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

1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644614
1-methyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43552078
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
1-cyclopropyl-5-(hydroxymethyl)-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106002484
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
4-(1,3-dihydroxypropan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 65312614
4-(2-methoxyethoxysulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 82706005
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid (CID 113437792) is 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid is CSCCCCNS(=O)(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is LZGXMHVEELECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-13-8-9(7-10(13)11(14)15)19(16,17)12-5-3-4-6-18-2/h7-8,12H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid?
1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 113437792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).