N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C27H30N2O7S — CID 133165001

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 133165001) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 133165001
• Molecular Formula: C27H30N2O7S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C27H30N2O7S/c1-18-5-9-22(10-6-18)37(31,32)29(21-8-12-23(33-3)25(16-21)34-4)17-27(30)28-19(2)20-7-11-24-26(15-20)36-14-13-35-24/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,28,30)
• InChIKey: RMKUEVATVQXFCQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 133165001) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1OC.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is RMKUEVATVQXFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-18-5-9-22(10-6-18)37(31,32)29(21-8-12-23(33-3)25(16-21)34-4)17-27(30)28-19(2)20-7-11-24-26(15-20)36-14-13-35-24/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,28,30).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 526.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 133165001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).