4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C12H21N3O4S — CID 81423463

IUPAC4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C12H21N3O4S/c1-8-10(12(16)17)13-9(2)11(8)20(18,19)15(5)7-6-14(3)4/h13H,6-7H2,1-5H3,(H,16,17)
InChIKeyJVRJSAANGHJGLC-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.51
Rot. Bonds6

About 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81423463) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81423463
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)CCN(C)C
InChIInChI=1S/C12H21N3O4S/c1-8-10(12(16)17)13-9(2)11(8)20(18,19)15(5)7-6-14(3)4/h13H,6-7H2,1-5H3,(H,16,17)
InChIKeyJVRJSAANGHJGLC-UHFFFAOYSA-N
XLogP0.51
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81423463) is 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)CCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JVRJSAANGHJGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-8-10(12(16)17)13-9(2)11(8)20(18,19)15(5)7-6-14(3)4/h13H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).