4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C29H40N4O4S2 — CID 43959774

About 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959774) has the molecular formula C29H40N4O4S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959774
• Molecular Formula: C29H40N4O4S2
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.25
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12
• InChI: InChI=1S/C29H40N4O4S2/c1-5-32(6-2)20-21-33(29-30-27-25(37-7-3)14-11-15-26(27)38-29)28(34)22-16-18-24(19-17-22)39(35,36)31(4)23-12-9-8-10-13-23/h11,14-19,23H,5-10,12-13,20-21H2,1-4H3
• InChIKey: OTSWHUXOGLZHIX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43959774) is 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12.

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

The InChIKey is OTSWHUXOGLZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S2/c1-5-32(6-2)20-21-33(29-30-27-25(37-7-3)14-11-15-26(27)38-29)28(34)22-16-18-24(19-17-22)39(35,36)31(4)23-12-9-8-10-13-23/h11,14-19,23H,5-10,12-13,20-21H2,1-4H3.

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

4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 572.80 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).