4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C13H20N2O4S2 — CID 81435905

IUPAC4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C13H20N2O4S2/c1-7-5-15(6-8(2)20-7)21(18,19)12-9(3)11(13(16)17)14-10(12)4/h7-8,14H,5-6H2,1-4H3,(H,16,17)
InChIKeyNXTPPCQZGVSEID-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.84
Rot. Bonds3

About 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81435905) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81435905
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C13H20N2O4S2/c1-7-5-15(6-8(2)20-7)21(18,19)12-9(3)11(13(16)17)14-10(12)4/h7-8,14H,5-6H2,1-4H3,(H,16,17)
InChIKeyNXTPPCQZGVSEID-UHFFFAOYSA-N
XLogP1.84
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81435905) is 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N1CC(C)SC(C)C1.
What is the InChIKey of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NXTPPCQZGVSEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-7-5-15(6-8(2)20-7)21(18,19)12-9(3)11(13(16)17)14-10(12)4/h7-8,14H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81435905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).