4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide

C25H31N3O4S2 — CID 4612904

About 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4612904) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4612904
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c(C)ccc(OC)c21
• InChI: InChI=1S/C25H31N3O4S2/c1-5-28-22-21(32-4)16-11-17(2)23(22)33-25(28)26-24(29)18-12-14-20(15-13-18)34(30,31)27(3)19-9-7-6-8-10-19/h11-16,19H,5-10H2,1-4H3/b26-25-
• InChIKey: KARKWWVFXXGRIH-QPLCGJKRSA-N
• XLogP: 4.73
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.73
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-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4612904) is 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c(C)ccc(OC)c21.

What is the InChIKey of 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is KARKWWVFXXGRIH-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-5-28-22-21(32-4)16-11-17(2)23(22)33-25(28)26-24(29)18-12-14-20(15-13-18)34(30,31)27(3)19-9-7-6-8-10-19/h11-16,19H,5-10H2,1-4H3/b26-25-.

What are the key properties of 4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 501.67 g/mol, XLogP of 4.73, 6 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-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4612904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).