4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C31H30N4O4S2 — CID 43966488

About 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966488) has the molecular formula C31H30N4O4S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966488
• Molecular Formula: C31H30N4O4S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.17
• IUPAC Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc12
• InChI: InChI=1S/C31H30N4O4S2/c1-22(2)35(21-23-9-5-4-6-10-23)41(37,38)26-16-14-25(15-17-26)30(36)34(20-24-11-8-18-32-19-24)31-33-29-27(39-3)12-7-13-28(29)40-31/h4-19,22H,20-21H2,1-3H3
• InChIKey: LVXHJUPJPIRUFQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966488) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc12.

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

The InChIKey is LVXHJUPJPIRUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S2/c1-22(2)35(21-23-9-5-4-6-10-23)41(37,38)26-16-14-25(15-17-26)30(36)34(20-24-11-8-18-32-19-24)31-33-29-27(39-3)12-7-13-28(29)40-31/h4-19,22H,20-21H2,1-3H3.

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

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 586.74 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).