3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide

C20H20N2O6S — CID 90554101

About 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide

3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90554101) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
• PubChem CID: 90554101
• Molecular Formula: C20H20N2O6S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.10
• IUPAC Name: 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)cc1OC
• InChI: InChI=1S/C20H20N2O6S/c1-26-18-10-9-17(14-19(18)27-2)29(24,25)21-11-3-4-15-5-7-16(8-6-15)22-12-13-28-20(22)23/h5-10,14,21H,11-13H2,1-2H3
• InChIKey: DDRYMNKNHRXKAX-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide?

The IUPAC name of 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90554101) is 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide.

What is the SMILES notation for 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide?

The canonical SMILES for 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide?

The InChIKey is DDRYMNKNHRXKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-26-18-10-9-17(14-19(18)27-2)29(24,25)21-11-3-4-15-5-7-16(8-6-15)22-12-13-28-20(22)23/h5-10,14,21H,11-13H2,1-2H3.

What are the key properties of 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide?

3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90554101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).