1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid

C13H20N2O4S2 — CID 107266395

IUPAC1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCC2(SC)CCC2)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-3-15-8-10(7-11(15)12(16)17)21(18,19)14-9-13(20-2)5-4-6-13/h7-8,14H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyQSDFCAPTMSCIMS-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.77
Rot. Bonds7

About 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid

1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 107266395) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid
PubChem CID107266395
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCC2(SC)CCC2)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-3-15-8-10(7-11(15)12(16)17)21(18,19)14-9-13(20-2)5-4-6-13/h7-8,14H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyQSDFCAPTMSCIMS-UHFFFAOYSA-N
XLogP1.77
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]pyrrole-3-sulfonamide
CID 106000807
4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
CID 107266400
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
CID 61403829
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
1-ethyl-4-(2-methylbutan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644182
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819
5-(ethylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106090699
1-ethyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644646

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid (CID 107266395) is 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)NCC2(SC)CCC2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is QSDFCAPTMSCIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-3-15-8-10(7-11(15)12(16)17)21(18,19)14-9-13(20-2)5-4-6-13/h7-8,14H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid?
1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 107266395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).