4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C29H36N4O4S2 — CID 43999863

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999863) has the molecular formula C29H36N4O4S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999863
• Molecular Formula: C29H36N4O4S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.22
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc1
• InChI: InChI=1S/C29H36N4O4S2/c1-5-12-32(13-6-2)39(35,36)25-10-8-24(9-11-25)28(34)33(15-7-14-31-16-18-37-19-17-31)29-30-26-20-22(3)23(4)21-27(26)38-29/h5-6,8-11,20-21H,1-2,7,12-19H2,3-4H3
• InChIKey: XESAHRBGLOFALC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999863) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is XESAHRBGLOFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S2/c1-5-12-32(13-6-2)39(35,36)25-10-8-24(9-11-25)28(34)33(15-7-14-31-16-18-37-19-17-31)29-30-26-20-22(3)23(4)21-27(26)38-29/h5-6,8-11,20-21H,1-2,7,12-19H2,3-4H3.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 568.77 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).