2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H36N4O4S2 — CID 3680131

About 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3680131) has the molecular formula C29H36N4O4S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3680131
• Molecular Formula: C29H36N4O4S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccccc2)Cc2sccc2C)cc1
• InChI: InChI=1S/C29H36N4O4S2/c1-23-14-19-38-28(23)21-32(20-25-8-4-3-5-9-25)29(35)22-33(18-17-31-15-6-7-16-31)39(36,37)27-12-10-26(11-13-27)30-24(2)34/h3-5,8-14,19H,6-7,15-18,20-22H2,1-2H3,(H,30,34)
• InChIKey: RIKFCYMCNLTXJO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3680131) is 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(=O)N(Cc2ccccc2)Cc2sccc2C)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is RIKFCYMCNLTXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S2/c1-23-14-19-38-28(23)21-32(20-25-8-4-3-5-9-25)29(35)22-33(18-17-31-15-6-7-16-31)39(36,37)27-12-10-26(11-13-27)30-24(2)34/h3-5,8-14,19H,6-7,15-18,20-22H2,1-2H3,(H,30,34).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 568.77 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3680131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).