N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide

C28H32N4O5S2 — CID 43964071

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 43964071) has the molecular formula C28H32N4O5S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 43964071
• Molecular Formula: C28H32N4O5S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.18
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2cc1OC
• InChI: InChI=1S/C28H32N4O5S2/c1-30(2)16-9-17-32(28-29-23-18-24(36-4)25(37-5)19-26(23)38-28)27(33)20-12-14-22(15-13-20)39(34,35)31(3)21-10-7-6-8-11-21/h6-8,10-15,18-19H,9,16-17H2,1-5H3
• InChIKey: SKNCEGULHHSIHD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide (CID 43964071) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2cc1OC.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is SKNCEGULHHSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S2/c1-30(2)16-9-17-32(28-29-23-18-24(36-4)25(37-5)19-26(23)38-28)27(33)20-12-14-22(15-13-20)39(34,35)31(3)21-10-7-6-8-11-21/h6-8,10-15,18-19H,9,16-17H2,1-5H3.

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 568.72 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43964071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).