4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C27H34N4O4S2 — CID 43963854

About 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963854) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963854
• Molecular Formula: C27H34N4O4S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OCC)cccc3s2)cc1
• InChI: InChI=1S/C27H34N4O4S2/c1-6-17-30(18-7-2)37(33,34)22-15-13-21(14-16-22)26(32)31(20-10-19-29(4)5)27-28-25-23(35-8-3)11-9-12-24(25)36-27/h6-7,9,11-16H,1-2,8,10,17-20H2,3-5H3
• InChIKey: QZRQHZAUEICNTJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	4.66
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-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43963854) is 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OCC)cccc3s2)cc1.

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

The InChIKey is QZRQHZAUEICNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-6-17-30(18-7-2)37(33,34)22-15-13-21(14-16-22)26(32)31(20-10-19-29(4)5)27-28-25-23(35-8-3)11-9-12-24(25)36-27/h6-7,9,11-16H,1-2,8,10,17-20H2,3-5H3.

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

4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 542.73 g/mol, XLogP of 4.66, 14 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-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).