4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C26H32N4O6S2 — CID 43981993

About 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 43981993) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 43981993
• Molecular Formula: C26H32N4O6S2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
• SMILES: COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)CC5CCCO5)cc4)CC3)nc12
• InChI: InChI=1S/C26H32N4O6S2/c1-28(17-19-5-4-16-36-19)38(32,33)20-8-6-18(7-9-20)25(31)29-12-14-30(15-13-29)26-27-23-21(34-2)10-11-22(35-3)24(23)37-26/h6-11,19H,4-5,12-17H2,1-3H3
• InChIKey: OKSONZLVGIGEQU-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 101.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The IUPAC name of 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 43981993) is 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

What is the SMILES notation for 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The canonical SMILES for 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)CC5CCCO5)cc4)CC3)nc12.

What is the InChIKey of 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The InChIKey is OKSONZLVGIGEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S2/c1-28(17-19-5-4-16-36-19)38(32,33)20-8-6-18(7-9-20)25(31)29-12-14-30(15-13-29)26-27-23-21(34-2)10-11-22(35-3)24(23)37-26/h6-11,19H,4-5,12-17H2,1-3H3.

What are the key properties of 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?

4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 560.70 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 43981993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).