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

C27H30N4O3S2 — CID 43959066

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

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 43959066) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 43959066
• Molecular Formula: C27H30N4O3S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C27H30N4O3S2/c1-19-17-20(2)25-24(18-19)35-27(28-25)31(16-15-29(3)4)26(32)21-11-13-23(14-12-21)36(33,34)30(5)22-9-7-6-8-10-22/h6-14,17-18H,15-16H2,1-5H3
• InChIKey: KDYLVDKOITXHNT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide (CID 43959066) is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide is Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1.

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

The InChIKey is KDYLVDKOITXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-19-17-20(2)25-24(18-19)35-27(28-25)31(16-15-29(3)4)26(32)21-11-13-23(14-12-21)36(33,34)30(5)22-9-7-6-8-10-22/h6-14,17-18H,15-16H2,1-5H3.

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

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 522.70 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43959066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).