N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide

C35H45ClN4O7S — CID 20821002

About N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide

N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide (PubChem CID 20821002) has the molecular formula C35H45ClN4O7S and a molecular weight of 701.29 g/mol. Its IUPAC name is N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide
• PubChem CID: 20821002
• Molecular Formula: C35H45ClN4O7S
• Molecular Weight: 701.29 g/mol
• Exact Mass: 700.27
• IUPAC Name: N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide
• SMILES: CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)C2=NN(c3ccccc3)CC2)N2C(=O)OC(C)(C)C2=O)c(Cl)c1
• InChI: InChI=1S/C35H45ClN4O7S/c1-4-5-6-7-8-9-10-11-12-16-23-48(45,46)26-19-20-28(27(36)24-26)37-32(42)30(40-33(43)35(2,3)47-34(40)44)31(41)29-21-22-39(38-29)25-17-14-13-15-18-25/h13-15,17-20,24,30H,4-12,16,21-23H2,1-3H3,(H,37,42)
• InChIKey: MUEBJMJXWXDRFG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 142.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.29
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide?

The IUPAC name of N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide (CID 20821002) is N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide.

What is the SMILES notation for N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide?

The canonical SMILES for N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)C2=NN(c3ccccc3)CC2)N2C(=O)OC(C)(C)C2=O)c(Cl)c1.

What is the InChIKey of N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide?

The InChIKey is MUEBJMJXWXDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN4O7S/c1-4-5-6-7-8-9-10-11-12-16-23-48(45,46)26-19-20-28(27(36)24-26)37-32(42)30(40-33(43)35(2,3)47-34(40)44)31(41)29-21-22-39(38-29)25-17-14-13-15-18-25/h13-15,17-20,24,30H,4-12,16,21-23H2,1-3H3,(H,37,42).

What are the key properties of N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide?

N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide has a molecular weight of 701.29 g/mol, XLogP of 6.93, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide is sourced from PubChem (CID 20821002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).