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

C29H33ClN4O3S2 — CID 43959887

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

4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 43959887) has the molecular formula C29H33ClN4O3S2 and a molecular weight of 585.20 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
• PubChem CID: 43959887
• Molecular Formula: C29H33ClN4O3S2
• Molecular Weight: 585.20 g/mol
• Exact Mass: 584.17
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CC)Cc2ccccc2)cc1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C29H33ClN4O3S2/c1-4-32(5-2)19-20-34(29-31-27-25(30)13-10-14-26(27)38-29)28(35)23-15-17-24(18-16-23)39(36,37)33(6-3)21-22-11-8-7-9-12-22/h7-18H,4-6,19-21H2,1-3H3
• InChIKey: BQOMBTNWFZXGQU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.20
LogP ≤ 5	6.15
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-[2-(diethylamino)ethyl]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide (CID 43959887) is 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(CC)Cc2ccccc2)cc1)c1nc2c(Cl)cccc2s1.

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

The InChIKey is BQOMBTNWFZXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3S2/c1-4-32(5-2)19-20-34(29-31-27-25(30)13-10-14-26(27)38-29)28(35)23-15-17-24(18-16-23)39(36,37)33(6-3)21-22-11-8-7-9-12-22/h7-18H,4-6,19-21H2,1-3H3.

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

4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 585.20 g/mol, XLogP of 6.15, 12 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-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 43959887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).