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

C30H36N4O3S — CID 4036059

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

N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide (PubChem CID 4036059) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide
• PubChem CID: 4036059
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(C)C)S(=O)(=O)c2cccc3ccccc23)c1C
• InChI: InChI=1S/C30H36N4O3S/c1-20(2)33(38(36,37)26-17-11-14-23-13-8-9-15-24(23)26)19-29(35)31-28-18-27(30(5,6)7)32-34(28)25-16-10-12-21(3)22(25)4/h8-18,20H,19H2,1-7H3,(H,31,35)
• InChIKey: RAHCDGAGSQCNMC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.98
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-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide (CID 4036059) is N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide.

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

The canonical SMILES for N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(C)C)S(=O)(=O)c2cccc3ccccc23)c1C.

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

The InChIKey is RAHCDGAGSQCNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-20(2)33(38(36,37)26-17-11-14-23-13-8-9-15-24(23)26)19-29(35)31-28-18-27(30(5,6)7)32-34(28)25-16-10-12-21(3)22(25)4/h8-18,20H,19H2,1-7H3,(H,31,35).

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

N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide has a molecular weight of 532.71 g/mol, XLogP of 5.98, 7 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-[naphthalen-1-ylsulfonyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 4036059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).