2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide

C20H24N2O6S — CID 90628600

IUPAC2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)c1
InChIInChI=1S/C20H24N2O6S/c1-13-4-5-14(2)18(8-13)29(25,26)21-11-19(23)22-7-6-16(12-22)28-17-9-15(3)27-20(24)10-17/h4-5,8-10,16,21H,6-7,11-12H2,1-3H3
InChIKeyLUEMZGDHTDQNJO-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.52
Rot. Bonds6

About 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide

2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 90628600) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID90628600
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)c1
InChIInChI=1S/C20H24N2O6S/c1-13-4-5-14(2)18(8-13)29(25,26)21-11-19(23)22-7-6-16(12-22)28-17-9-15(3)27-20(24)10-17/h4-5,8-10,16,21H,6-7,11-12H2,1-3H3
InChIKeyLUEMZGDHTDQNJO-UHFFFAOYSA-N
XLogP1.52
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide 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 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 90628600) is 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)c1.
What is the InChIKey of 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is LUEMZGDHTDQNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13-4-5-14(2)18(8-13)29(25,26)21-11-19(23)22-7-6-16(12-22)28-17-9-15(3)27-20(24)10-17/h4-5,8-10,16,21H,6-7,11-12H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide?
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 90628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).