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

C27H36N4O3S2 — CID 43963799

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

4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963799) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963799
• Molecular Formula: C27H36N4O3S2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12
• InChI: InChI=1S/C27H36N4O3S2/c1-20-10-8-13-24-25(20)28-27(35-24)31(19-9-18-29(2)3)26(32)21-14-16-23(17-15-21)36(33,34)30(4)22-11-6-5-7-12-22/h8,10,13-17,22H,5-7,9,11-12,18-19H2,1-4H3
• InChIKey: HUYDLAKIRQFNJZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43963799) is 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12.

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

The InChIKey is HUYDLAKIRQFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-20-10-8-13-24-25(20)28-27(35-24)31(19-9-18-29(2)3)26(32)21-14-16-23(17-15-21)36(33,34)30(4)22-11-6-5-7-12-22/h8,10,13-17,22H,5-7,9,11-12,18-19H2,1-4H3.

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

4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 528.74 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).