N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C26H26ClN3O5S2 — CID 44949483

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 44949483) has the molecular formula C26H26ClN3O5S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 44949483
• Molecular Formula: C26H26ClN3O5S2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.10
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• SMILES: Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12
• InChI: InChI=1S/C26H26ClN3O5S2/c1-17-7-12-22(27)24-23(17)28-26(36-24)30(16-20-6-4-14-35-20)25(31)18-8-10-21(11-9-18)37(32,33)29(2)15-19-5-3-13-34-19/h4,6-12,14,19H,3,5,13,15-16H2,1-2H3
• InChIKey: DQNOLLOAGOJBJO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 44949483) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is Cc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The InChIKey is DQNOLLOAGOJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S2/c1-17-7-12-22(27)24-23(17)28-26(36-24)30(16-20-6-4-14-35-20)25(31)18-8-10-21(11-9-18)37(32,33)29(2)15-19-5-3-13-34-19/h4,6-12,14,19H,3,5,13,15-16H2,1-2H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 560.10 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 44949483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).