2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C27H30N2O6S — CID 43892716

About 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 43892716) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• PubChem CID: 43892716
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• SMILES: COc1ccc2c(c1)CCCC2NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H30N2O6S/c1-33-21-13-14-23-19(16-21)8-7-11-24(23)28-27(30)18-29(36(31,32)22-9-5-4-6-10-22)20-12-15-25(34-2)26(17-20)35-3/h4-6,9-10,12-17,24H,7-8,11,18H2,1-3H3,(H,28,30)
• InChIKey: AYSCIMAHSQQTTR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 43892716) is 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is COc1ccc2c(c1)CCCC2NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?

The InChIKey is AYSCIMAHSQQTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-33-21-13-14-23-19(16-21)8-7-11-24(23)28-27(30)18-29(36(31,32)22-9-5-4-6-10-22)20-12-15-25(34-2)26(17-20)35-3/h4-6,9-10,12-17,24H,7-8,11,18H2,1-3H3,(H,28,30).

What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 510.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 43892716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).