N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide

C27H35ClN4O3S — CID 4643171

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide (PubChem CID 4643171) has the molecular formula C27H35ClN4O3S and a molecular weight of 531.12 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide
• PubChem CID: 4643171
• Molecular Formula: C27H35ClN4O3S
• Molecular Weight: 531.12 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C27H35ClN4O3S/c1-19(2)14-15-31(36(34,35)23-12-10-21(28)11-13-23)18-26(33)29-25-17-24(27(4,5)6)30-32(25)22-9-7-8-20(3)16-22/h7-13,16-17,19H,14-15,18H2,1-6H3,(H,29,33)
• InChIKey: YQJKXWDZVMIIDO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.12
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide (CID 4643171) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide?

The InChIKey is YQJKXWDZVMIIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3S/c1-19(2)14-15-31(36(34,35)23-12-10-21(28)11-13-23)18-26(33)29-25-17-24(27(4,5)6)30-32(25)22-9-7-8-20(3)16-22/h7-13,16-17,19H,14-15,18H2,1-6H3,(H,29,33).

What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide?

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide has a molecular weight of 531.12 g/mol, XLogP of 5.81, 9 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-(3-methylphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)sulfonyl-(3-methylbutyl)amino]acetamide is sourced from PubChem (CID 4643171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).