N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide

C36H45ClN4O9S — CID 20821031

About N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide

N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide (PubChem CID 20821031) has the molecular formula C36H45ClN4O9S and a molecular weight of 745.30 g/mol. Its IUPAC name is N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide
• PubChem CID: 20821031
• Molecular Formula: C36H45ClN4O9S
• Molecular Weight: 745.30 g/mol
• Exact Mass: 744.26
• IUPAC Name: N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide
• SMILES: CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2nc(OC)c(-c3ccccc3)o2)N2C(=O)OC(C)(C)C2=O)c1
• InChI: InChI=1S/C36H45ClN4O9S/c1-5-6-7-8-9-10-11-12-13-17-22-38-51(46,47)25-20-21-26(37)27(23-25)39-31(43)28(41-34(44)36(2,3)50-35(41)45)29(42)32-40-33(48-4)30(49-32)24-18-15-14-16-19-24/h14-16,18-21,23,28,38H,5-13,17,22H2,1-4H3,(H,39,43)
• InChIKey: QOUAZDVKYWTSBE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 174.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.30
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide?

The IUPAC name of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide (CID 20821031) is N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide.

What is the SMILES notation for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide?

The canonical SMILES for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide is CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2nc(OC)c(-c3ccccc3)o2)N2C(=O)OC(C)(C)C2=O)c1.

What is the InChIKey of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide?

The InChIKey is QOUAZDVKYWTSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN4O9S/c1-5-6-7-8-9-10-11-12-13-17-22-38-51(46,47)25-20-21-26(37)27(23-25)39-31(43)28(41-34(44)36(2,3)50-35(41)45)29(42)32-40-33(48-4)30(49-32)24-18-15-14-16-19-24/h14-16,18-21,23,28,38H,5-13,17,22H2,1-4H3,(H,39,43).

What are the key properties of N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide?

N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide has a molecular weight of 745.30 g/mol, XLogP of 7.15, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(dodecylsulfamoyl)phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(4-methoxy-5-phenyl-1,3-oxazol-2-yl)-3-oxopropanamide is sourced from PubChem (CID 20821031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).