4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C26H32N4O4S2 — CID 43981821

About 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 43981821) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 43981821
• Molecular Formula: C26H32N4O4S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
• SMILES: CCc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)CC5CCCO5)cc4)CC3)nc12
• InChI: InChI=1S/C26H32N4O4S2/c1-3-19-6-4-8-23-24(19)27-26(35-23)30-15-13-29(14-16-30)25(31)20-9-11-22(12-10-20)36(32,33)28(2)18-21-7-5-17-34-21/h4,6,8-12,21H,3,5,7,13-18H2,1-2H3
• InChIKey: BCKZSYNMVLONGC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The IUPAC name of 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 43981821) is 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

What is the SMILES notation for 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The canonical SMILES for 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is CCc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)CC5CCCO5)cc4)CC3)nc12.

What is the InChIKey of 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The InChIKey is BCKZSYNMVLONGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-3-19-6-4-8-23-24(19)27-26(35-23)30-15-13-29(14-16-30)25(31)20-9-11-22(12-10-20)36(32,33)28(2)18-21-7-5-17-34-21/h4,6,8-12,21H,3,5,7,13-18H2,1-2H3.

What are the key properties of 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 528.70 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 43981821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).