N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide

C26H31ClN4O3S — CID 42732377

About N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide (PubChem CID 42732377) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide
• PubChem CID: 42732377
• Molecular Formula: C26H31ClN4O3S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide
• SMILES: CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H31ClN4O3S/c1-5-16-30(35(33,34)17-15-20-11-7-6-8-12-20)19-25(32)28-24-18-23(26(2,3)4)29-31(24)22-14-10-9-13-21(22)27/h6-15,17-18H,5,16,19H2,1-4H3,(H,28,32)/b17-15+
• InChIKey: FTCVALHBSRONOL-BMRADRMJSA-N
• XLogP: 5.47
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	5.47
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-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide (CID 42732377) is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)S(=O)(=O)/C=C/c1ccccc1.

What is the InChIKey of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?

The InChIKey is FTCVALHBSRONOL-BMRADRMJSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-5-16-30(35(33,34)17-15-20-11-7-6-8-12-20)19-25(32)28-24-18-23(26(2,3)4)29-31(24)22-14-10-9-13-21(22)27/h6-15,17-18H,5,16,19H2,1-4H3,(H,28,32)/b17-15+.

What are the key properties of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide?

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide has a molecular weight of 515.08 g/mol, XLogP of 5.47, 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-(2-chlorophenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propylamino]acetamide is sourced from PubChem (CID 42732377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).