4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C27H26N4O4S2 — CID 43987830

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987830) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987830
• Molecular Formula: C27H26N4O4S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.14
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(OC)ccc3s2)cc1
• InChI: InChI=1S/C27H26N4O4S2/c1-4-16-30(17-5-2)37(33,34)23-12-9-20(10-13-23)26(32)31(19-21-8-6-7-15-28-21)27-29-24-18-22(35-3)11-14-25(24)36-27/h4-15,18H,1-2,16-17,19H2,3H3
• InChIKey: CBNXRWPNMBUBND-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.91
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-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987830) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(OC)ccc3s2)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is CBNXRWPNMBUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-4-16-30(17-5-2)37(33,34)23-12-9-20(10-13-23)26(32)31(19-21-8-6-7-15-28-21)27-29-24-18-22(35-3)11-14-25(24)36-27/h4-15,18H,1-2,16-17,19H2,3H3.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 534.66 g/mol, XLogP of 4.91, 11 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-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).