2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H36N2O5S2 — CID 4258115

About 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4258115) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4258115
• Molecular Formula: C28H36N2O5S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H36N2O5S2/c1-5-6-17-30(37(32,33)25-10-8-7-9-11-25)21-28(31)29(20-24-14-12-22(2)36-24)18-16-23-13-15-26(34-3)27(19-23)35-4/h7-15,19H,5-6,16-18,20-21H2,1-4H3
• InChIKey: JJDHNYCRUWCJBC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4258115) is 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is JJDHNYCRUWCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S2/c1-5-6-17-30(37(32,33)25-10-8-7-9-11-25)21-28(31)29(20-24-14-12-22(2)36-24)18-16-23-13-15-26(34-3)27(19-23)35-4/h7-15,19H,5-6,16-18,20-21H2,1-4H3.

What are the key properties of 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 544.74 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4258115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).