4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid

C12H20N2O4S — CID 43644524

IUPAC4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)n(CC)c1
InChIInChI=1S/C12H20N2O4S/c1-5-9(3)13(4)19(17,18)10-7-11(12(15)16)14(6-2)8-10/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyRXQVLLMWSPSMNV-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.63
Rot. Bonds6

About 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid

4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid (PubChem CID 43644524) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
PubChem CID43644524
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)n(CC)c1
InChIInChI=1S/C12H20N2O4S/c1-5-9(3)13(4)19(17,18)10-7-11(12(15)16)14(6-2)8-10/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyRXQVLLMWSPSMNV-UHFFFAOYSA-N
XLogP1.63
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 104551545
1-ethyl-4-[ethyl(2-methylbutyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 79482168
4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 63223189
4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 63694139
1-ethyl-4-[2-methoxyethyl(methyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 61041453
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60952181
4-[methyl(pentan-3-yl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644675
4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 82944674
1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 112658017
4-[1-methoxypropan-2-yl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60950388
4-[methyl(2-methylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644518
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid (CID 43644524) is 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid is CCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)n(CC)c1.
What is the InChIKey of 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is RXQVLLMWSPSMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-5-9(3)13(4)19(17,18)10-7-11(12(15)16)14(6-2)8-10/h7-9H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43644524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).