4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C27H29N3O5S3 — CID 43985156

About 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43985156) has the molecular formula C27H29N3O5S3 and a molecular weight of 571.75 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43985156
• Molecular Formula: C27H29N3O5S3
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.13
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C27H29N3O5S3/c1-4-17-30-24-16-15-23(37(3,32)33)18-25(24)36-27(30)28-26(31)21-11-13-22(14-12-21)38(34,35)29(5-2)19-20-9-7-6-8-10-20/h6-16,18H,4-5,17,19H2,1-3H3/b28-27-
• InChIKey: YOZUHYFVTXGGJQ-DQSJHHFOSA-N
• XLogP: 4.47
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43985156) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is YOZUHYFVTXGGJQ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O5S3/c1-4-17-30-24-16-15-23(37(3,32)33)18-25(24)36-27(30)28-26(31)21-11-13-22(14-12-21)38(34,35)29(5-2)19-20-9-7-6-8-10-20/h6-16,18H,4-5,17,19H2,1-3H3/b28-27-.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 571.75 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43985156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).