4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid

C12H17N3O4S — CID 60951093

IUPAC4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cc(C(=O)O)n(CC)c1
InChIInChI=1S/C12H17N3O4S/c1-3-14-9-10(8-11(14)12(16)17)20(18,19)15(4-2)7-5-6-13/h8-9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeySBOSZHWTUDTPGU-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.13
Rot. Bonds7

About 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid

4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid (PubChem CID 60951093) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
PubChem CID60951093
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cc(C(=O)O)n(CC)c1
InChIInChI=1S/C12H17N3O4S/c1-3-14-9-10(8-11(14)12(16)17)20(18,19)15(4-2)7-5-6-13/h8-9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeySBOSZHWTUDTPGU-UHFFFAOYSA-N
XLogP1.13
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[ethyl(2-methylbutyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 79482168
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 63694139
4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644524
1-ethyl-4-[2-methoxyethyl(methyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 61041453
3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 60950772
4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 113224412
N-(2-cyanoethyl)-N-ethyl-1-methylpyrazole-4-sulfonamide
CID 55210793
1-cyclopropyl-4-[ethyl(propyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644503
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60952181
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid (CID 60951093) is 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid is CCN(CCC#N)S(=O)(=O)c1cc(C(=O)O)n(CC)c1.
What is the InChIKey of 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is SBOSZHWTUDTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-14-9-10(8-11(14)12(16)17)20(18,19)15(4-2)7-5-6-13/h8-9H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 60951093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).