[5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate

C20H23N3O8S2 — CID 66756526

IUPAC[5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(Cc2cc(C)cc(C)c2NS(C)(=O)=O)ccc1N1CC(=O)NS1(=O)=O
InChIInChI=1S/C20H23N3O8S2/c1-12-7-13(2)19(22-32(4,26)27)15(8-12)9-14-5-6-16(17(10-14)31-20(25)30-3)23-11-18(24)21-33(23,28)29/h5-8,10,22H,9,11H2,1-4H3,(H,21,24)
InChIKeyJDUZBWAXXZJZFB-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.59
Rot. Bonds6

About [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate

[5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate (PubChem CID 66756526) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate
PubChem CID66756526
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name[5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(Cc2cc(C)cc(C)c2NS(C)(=O)=O)ccc1N1CC(=O)NS1(=O)=O
InChIInChI=1S/C20H23N3O8S2/c1-12-7-13(2)19(22-32(4,26)27)15(8-12)9-14-5-6-16(17(10-14)31-20(25)30-3)23-11-18(24)21-33(23,28)29/h5-8,10,22H,9,11H2,1-4H3,(H,21,24)
InChIKeyJDUZBWAXXZJZFB-UHFFFAOYSA-N
XLogP1.59
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate 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 [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate?
The IUPAC name of [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate (CID 66756526) is [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate.
What is the SMILES notation for [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate?
The canonical SMILES for [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate is COC(=O)Oc1cc(Cc2cc(C)cc(C)c2NS(C)(=O)=O)ccc1N1CC(=O)NS1(=O)=O.
What is the InChIKey of [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate?
The InChIKey is JDUZBWAXXZJZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S2/c1-12-7-13(2)19(22-32(4,26)27)15(8-12)9-14-5-6-16(17(10-14)31-20(25)30-3)23-11-18(24)21-33(23,28)29/h5-8,10,22H,9,11H2,1-4H3,(H,21,24).
What are the key properties of [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate?
[5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate has a molecular weight of 497.55 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(methanesulfonamido)-3,5-dimethylphenyl]methyl]-2-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl] methyl carbonate is sourced from PubChem (CID 66756526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).