4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C26H23ClN4O3S2 — CID 43966129

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966129) has the molecular formula C26H23ClN4O3S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966129
• Molecular Formula: C26H23ClN4O3S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.09
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1
• InChI: InChI=1S/C26H23ClN4O3S2/c1-3-15-30(16-4-2)36(33,34)21-12-10-20(11-13-21)25(32)31(18-19-7-6-14-28-17-19)26-29-24-22(27)8-5-9-23(24)35-26/h3-14,17H,1-2,15-16,18H2
• InChIKey: ZLPCYWUBXPOBCM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966129) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ZLPCYWUBXPOBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S2/c1-3-15-30(16-4-2)36(33,34)21-12-10-20(11-13-21)25(32)31(18-19-7-6-14-28-17-19)26-29-24-22(27)8-5-9-23(24)35-26/h3-14,17H,1-2,15-16,18H2.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 539.08 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).