N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide

C29H34N4O3S2 — CID 43960200

About N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 43960200) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 43960200
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2c(C)cc(C)cc2s1
• InChI: InChI=1S/C29H34N4O3S2/c1-6-32(7-2)17-18-33(29-30-27-22(4)19-21(3)20-26(27)37-29)28(34)23-13-15-25(16-14-23)38(35,36)31(5)24-11-9-8-10-12-24/h8-16,19-20H,6-7,17-18H2,1-5H3
• InChIKey: UTKCVPDFZZVHOQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide (CID 43960200) is N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2c(C)cc(C)cc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is UTKCVPDFZZVHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-6-32(7-2)17-18-33(29-30-27-22(4)19-21(3)20-26(27)37-29)28(34)23-13-15-25(16-14-23)38(35,36)31(5)24-11-9-8-10-12-24/h8-16,19-20H,6-7,17-18H2,1-5H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide?

N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 550.75 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43960200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).