N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide

C28H36N4O3S — CID 1060878

About N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide

N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide (PubChem CID 1060878) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide
• PubChem CID: 1060878
• Molecular Formula: C28H36N4O3S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(C)C)S(=O)(=O)C=Cc2ccccc2)c1C
• InChI: InChI=1S/C28H36N4O3S/c1-20(2)31(36(34,35)17-16-23-13-9-8-10-14-23)19-27(33)29-26-18-25(28(5,6)7)30-32(26)24-15-11-12-21(3)22(24)4/h8-18,20H,19H2,1-7H3,(H,29,33)
• InChIKey: LCGONXRRYTUBDN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide (CID 1060878) is N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(C)C)S(=O)(=O)C=Cc2ccccc2)c1C.

What is the InChIKey of N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide?

The InChIKey is LCGONXRRYTUBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-20(2)31(36(34,35)17-16-23-13-9-8-10-14-23)19-27(33)29-26-18-25(28(5,6)7)30-32(26)24-15-11-12-21(3)22(24)4/h8-18,20H,19H2,1-7H3,(H,29,33).

What are the key properties of N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide?

N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide has a molecular weight of 508.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 1060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).