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

C27H32N4O4S2 — CID 43998467

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

N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998467) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43998467
• Molecular Formula: C27H32N4O4S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C27H32N4O4S2/c1-3-14-30(15-4-2)37(33,34)23-12-10-22(11-13-23)26(32)31(17-7-16-29-18-20-35-21-19-29)27-28-24-8-5-6-9-25(24)36-27/h3-6,8-13H,1-2,7,14-21H2
• InChIKey: SLDZIBICPXMCED-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.03
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 N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998467) is N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.

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

The InChIKey is SLDZIBICPXMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-3-14-30(15-4-2)37(33,34)23-12-10-22(11-13-23)26(32)31(17-7-16-29-18-20-35-21-19-29)27-28-24-8-5-6-9-25(24)36-27/h3-6,8-13H,1-2,7,14-21H2.

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

N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 540.71 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).