4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide

C25H32ClN3O3S2 — CID 5253197

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5253197) has the molecular formula C25H32ClN3O3S2 and a molecular weight of 522.14 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 5253197
• Molecular Formula: C25H32ClN3O3S2
• Molecular Weight: 522.14 g/mol
• Exact Mass: 521.16
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c(Cl)ccc(C)c21
• InChI: InChI=1S/C25H32ClN3O3S2/c1-7-29-22-18(6)8-13-21(26)23(22)33-25(29)27-24(30)19-9-11-20(12-10-19)34(31,32)28(14-16(2)3)15-17(4)5/h8-13,16-17H,7,14-15H2,1-6H3/b27-25-
• InChIKey: GZQSNDFZDJELIP-RFBIWTDZSA-N
• XLogP: 5.73
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.14
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5253197) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide.

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

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

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

The InChIKey is GZQSNDFZDJELIP-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H32ClN3O3S2/c1-7-29-22-18(6)8-13-21(26)23(22)33-25(29)27-24(30)19-9-11-20(12-10-19)34(31,32)28(14-16(2)3)15-17(4)5/h8-13,16-17H,7,14-15H2,1-6H3/b27-25-.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 522.14 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5253197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).