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

C33H41N3O5S — CID 4089916

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

2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 4089916) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
• PubChem CID: 4089916
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: 2-[(4-tert-butylphenyl)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(C(C)(C)C)cc1
• InChI: InChI=1S/C33H41N3O5S/c1-33(2,3)27-14-16-28(17-15-27)42(38,39)36(20-21-40-4)24-32(37)35(23-26-10-6-9-13-31(26)41-5)19-18-25-22-34-30-12-8-7-11-29(25)30/h6-17,22,34H,18-21,23-24H2,1-5H3
• InChIKey: VHQOJDRDGKKRFY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 4089916) is 2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(4-tert-butylphenyl)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(C(C)(C)C)cc1.

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

The InChIKey is VHQOJDRDGKKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-33(2,3)27-14-16-28(17-15-27)42(38,39)36(20-21-40-4)24-32(37)35(23-26-10-6-9-13-31(26)41-5)19-18-25-22-34-30-12-8-7-11-29(25)30/h6-17,22,34H,18-21,23-24H2,1-5H3.

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

2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 591.77 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4089916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).