4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C27H28F2N4O3S2 — CID 43964408

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

4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964408) has the molecular formula C27H28F2N4O3S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964408
• Molecular Formula: C27H28F2N4O3S2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C27H28F2N4O3S2/c1-31(2)14-7-15-33(27-30-25-23(29)16-21(28)17-24(25)37-27)26(34)20-10-12-22(13-11-20)38(35,36)32(3)18-19-8-5-4-6-9-19/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3
• InChIKey: VUWQBQPXNWFIOP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964408) is 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2c(F)cc(F)cc2s1.

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

The InChIKey is VUWQBQPXNWFIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3S2/c1-31(2)14-7-15-33(27-30-25-23(29)16-21(28)17-24(25)37-27)26(34)20-10-12-22(13-11-20)38(35,36)32(3)18-19-8-5-4-6-9-19/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3.

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

4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 558.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).