2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C28H33ClN2O6S2 — CID 4618963

About 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4618963) has the molecular formula C28H33ClN2O6S2 and a molecular weight of 593.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4618963
• Molecular Formula: C28H33ClN2O6S2
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.15
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C28H33ClN2O6S2/c1-35-26-12-7-21(17-27(26)36-2)13-14-30(19-24-6-4-16-38-24)28(32)20-31(18-23-5-3-15-37-23)39(33,34)25-10-8-22(29)9-11-25/h4,6-12,16-17,23H,3,5,13-15,18-20H2,1-2H3
• InChIKey: LBIQVSISBBPVPL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 4618963) is 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is LBIQVSISBBPVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O6S2/c1-35-26-12-7-21(17-27(26)36-2)13-14-30(19-24-6-4-16-38-24)28(32)20-31(18-23-5-3-15-37-23)39(33,34)25-10-8-22(29)9-11-25/h4,6-12,16-17,23H,3,5,13-15,18-20H2,1-2H3.

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 593.17 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4618963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).