2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

C29H35N3O4S2 — CID 100552733

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100552733) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100552733
• Molecular Formula: C29H35N3O4S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)ccc21
• InChI: InChI=1S/C29H35N3O4S2/c1-18(2)32-25-9-6-23(13-26(25)37-28(32)34)30-27(33)17-31(38(3,35)36)24-7-4-22(5-8-24)29-14-19-10-20(15-29)12-21(11-19)16-29/h4-9,13,18-21H,10-12,14-17H2,1-3H3,(H,30,33)
• InChIKey: XAHPRYITRCPLOJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide (CID 100552733) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)S(C)(=O)=O)ccc21.

What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is XAHPRYITRCPLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-18(2)32-25-9-6-23(13-26(25)37-28(32)34)30-27(33)17-31(38(3,35)36)24-7-4-22(5-8-24)29-14-19-10-20(15-29)12-21(11-19)16-29/h4-9,13,18-21H,10-12,14-17H2,1-3H3,(H,30,33).

What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide?

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 553.75 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100552733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).