[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C20H26N2O6S — CID 2409996

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIInChI=1S/C20H26N2O6S/c1-14-12-18(15(2)22(14)10-11-27-5)19(23)13-28-20(24)16-6-8-17(9-7-16)29(25,26)21(3)4/h6-9,12H,10-11,13H2,1-5H3
InChIKeyKTDUQIDWJCEMJP-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.04
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 2409996) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID2409996
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIInChI=1S/C20H26N2O6S/c1-14-12-18(15(2)22(14)10-11-27-5)19(23)13-28-20(24)16-6-8-17(9-7-16)29(25,26)21(3)4/h6-9,12H,10-11,13H2,1-5H3
InChIKeyKTDUQIDWJCEMJP-UHFFFAOYSA-N
XLogP2.04
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate 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 [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 2409996) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KTDUQIDWJCEMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-14-12-18(15(2)22(14)10-11-27-5)19(23)13-28-20(24)16-6-8-17(9-7-16)29(25,26)21(3)4/h6-9,12H,10-11,13H2,1-5H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 422.50 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2409996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).