2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide

C31H36N4O6S — CID 3360723

About 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 3360723) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
• PubChem CID: 3360723
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C31H36N4O6S/c1-23(36)33-26-12-14-27(15-13-26)42(38,39)35(18-19-40-2)22-31(37)34(21-25-8-4-7-11-30(25)41-3)17-16-24-20-32-29-10-6-5-9-28(24)29/h4-15,20,32H,16-19,21-22H2,1-3H3,(H,33,36)
• InChIKey: CTYPFBDGXQXEDH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 3360723) is 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The InChIKey is CTYPFBDGXQXEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-23(36)33-26-12-14-27(15-13-26)42(38,39)35(18-19-40-2)22-31(37)34(21-25-8-4-7-11-30(25)41-3)17-16-24-20-32-29-10-6-5-9-28(24)29/h4-15,20,32H,16-19,21-22H2,1-3H3,(H,33,36).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 592.72 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3360723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).