4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C28H31ClN4O3S2 — CID 43963945

About 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43963945) has the molecular formula C28H31ClN4O3S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43963945
• Molecular Formula: C28H31ClN4O3S2
• Molecular Weight: 571.17 g/mol
• Exact Mass: 570.15
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1
• InChI: InChI=1S/C28H31ClN4O3S2/c1-4-32(20-21-10-6-5-7-11-21)38(35,36)23-16-14-22(15-17-23)27(34)33(19-9-18-31(2)3)28-30-26-24(29)12-8-13-25(26)37-28/h5-8,10-17H,4,9,18-20H2,1-3H3
• InChIKey: AHZKQHYLAYVACO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.17
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43963945) is 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.

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

The InChIKey is AHZKQHYLAYVACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S2/c1-4-32(20-21-10-6-5-7-11-21)38(35,36)23-16-14-22(15-17-23)27(34)33(19-9-18-31(2)3)28-30-26-24(29)12-8-13-25(26)37-28/h5-8,10-17H,4,9,18-20H2,1-3H3.

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

4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 571.17 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43963945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).