2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C29H33N3O4S — CID 30200185

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 30200185) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
• PubChem CID: 30200185
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
• SMILES: CC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H33N3O4S/c1-22(2)25-14-16-26(17-15-25)32(37(35,36)27-7-4-3-5-8-27)21-28(33)30-19-23-10-12-24(13-11-23)20-31-18-6-9-29(31)34/h3-5,7-8,10-17,22H,6,9,18-21H2,1-2H3,(H,30,33)
• InChIKey: AHHHKDYAFUHNPR-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 30200185) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is CC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?

The InChIKey is AHHHKDYAFUHNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-22(2)25-14-16-26(17-15-25)32(37(35,36)27-7-4-3-5-8-27)21-28(33)30-19-23-10-12-24(13-11-23)20-31-18-6-9-29(31)34/h3-5,7-8,10-17,22H,6,9,18-21H2,1-2H3,(H,30,33).

What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 519.67 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 30200185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).