2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C25H22N4O6S2 — CID 100759342

About 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100759342) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 100759342
• Molecular Formula: C25H22N4O6S2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.10
• IUPAC Name: 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccc(-c2nnc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)s2)cc1
• InChI: InChI=1S/C25H22N4O6S2/c1-33-19-10-7-17(8-11-19)24-27-28-25(36-24)26-23(30)16-29(37(31,32)20-5-3-2-4-6-20)18-9-12-21-22(15-18)35-14-13-34-21/h2-12,15H,13-14,16H2,1H3,(H,26,28,30)
• InChIKey: MQBVNEUENBUXHJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100759342) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(-c2nnc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)c3ccccc3)s2)cc1.

What is the InChIKey of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is MQBVNEUENBUXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-33-19-10-7-17(8-11-19)24-27-28-25(36-24)26-23(30)16-29(37(31,32)20-5-3-2-4-6-20)18-9-12-21-22(15-18)35-14-13-34-21/h2-12,15H,13-14,16H2,1H3,(H,26,28,30).

What are the key properties of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 538.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100759342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).