2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C23H18Cl2N4O3S2 — CID 100546723

About 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100546723) has the molecular formula C23H18Cl2N4O3S2 and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 100546723
• Molecular Formula: C23H18Cl2N4O3S2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.02
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccccc3)s2)cc1
• InChI: InChI=1S/C23H18Cl2N4O3S2/c1-15-10-12-16(13-11-15)22-27-28-23(33-22)26-20(30)14-29(19-9-5-8-18(24)21(19)25)34(31,32)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,26,28,30)
• InChIKey: RLDMFXMSNFPDLF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100546723) is 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccccc3)s2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is RLDMFXMSNFPDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3S2/c1-15-10-12-16(13-11-15)22-27-28-23(33-22)26-20(30)14-29(19-9-5-8-18(24)21(19)25)34(31,32)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,26,28,30).

What are the key properties of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 533.46 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100546723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).