N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C27H36N4O4S2 — CID 43964231

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

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 43964231) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 43964231
• Molecular Formula: C27H36N4O4S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.22
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• SMILES: Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1
• InChI: InChI=1S/C27H36N4O4S2/c1-19-16-20(2)25-24(17-19)36-27(28-25)31(14-7-13-29(3)4)26(32)21-9-11-23(12-10-21)37(33,34)30(5)18-22-8-6-15-35-22/h9-12,16-17,22H,6-8,13-15,18H2,1-5H3
• InChIKey: GEGVCFDCFDTPQD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 43964231) is N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1.

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

The InChIKey is GEGVCFDCFDTPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-19-16-20(2)25-24(17-19)36-27(28-25)31(14-7-13-29(3)4)26(32)21-9-11-23(12-10-21)37(33,34)30(5)18-22-8-6-15-35-22/h9-12,16-17,22H,6-8,13-15,18H2,1-5H3.

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

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 544.74 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 43964231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).