4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C11H18N2O6S — CID 81423453

IUPAC4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(CCO)CCO
InChIInChI=1S/C11H18N2O6S/c1-7-9(11(16)17)12-8(2)10(7)20(18,19)13(3-5-14)4-6-15/h12,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyIUWNNRAAQKKMLX-UHFFFAOYSA-N
MW306.34 g/mol
LogP-0.69
Rot. Bonds7

About 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81423453) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81423453
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(CCO)CCO
InChIInChI=1S/C11H18N2O6S/c1-7-9(11(16)17)12-8(2)10(7)20(18,19)13(3-5-14)4-6-15/h12,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyIUWNNRAAQKKMLX-UHFFFAOYSA-N
XLogP-0.69
TPSA130.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81423453) is 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is IUWNNRAAQKKMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-7-9(11(16)17)12-8(2)10(7)20(18,19)13(3-5-14)4-6-15/h12,14-15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).