4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide

C28H33N3O3S2 — CID 4672343

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 4672343) has the molecular formula C28H33N3O3S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
• PubChem CID: 4672343
• Molecular Formula: C28H33N3O3S2
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2ccc3ccccc3c21
• InChI: InChI=1S/C28H33N3O3S2/c1-6-31-26-24-10-8-7-9-21(24)13-16-25(26)35-28(31)29-27(32)22-11-14-23(15-12-22)36(33,34)30(17-19(2)3)18-20(4)5/h7-16,19-20H,6,17-18H2,1-5H3/b29-28-
• InChIKey: SDHKTUQKGYZVRP-ZIADKAODSA-N
• XLogP: 5.92
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.92
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-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide (CID 4672343) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2ccc3ccccc3c21.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide?

The InChIKey is SDHKTUQKGYZVRP-ZIADKAODSA-N. The full InChI is InChI=1S/C28H33N3O3S2/c1-6-31-26-24-10-8-7-9-21(24)13-16-25(26)35-28(31)29-27(32)22-11-14-23(15-12-22)36(33,34)30(17-19(2)3)18-20(4)5/h7-16,19-20H,6,17-18H2,1-5H3/b29-28-.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 523.72 g/mol, XLogP of 5.92, 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-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4672343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).