N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C27H27N3O4S2 — CID 41364399

About N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41364399) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41364399
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12
• InChI: InChI=1S/C27H27N3O4S2/c1-18-9-16-23(34-3)24-25(18)35-27(28-24)30(17-19-7-5-4-6-8-19)26(31)20-10-14-22(15-11-20)36(32,33)29(2)21-12-13-21/h4-11,14-16,21H,12-13,17H2,1-3H3
• InChIKey: JOYBVBYKYBYLDV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41364399) is N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)nc12.

What is the InChIKey of N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is JOYBVBYKYBYLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-18-9-16-23(34-3)24-25(18)35-27(28-24)30(17-19-7-5-4-6-8-19)26(31)20-10-14-22(15-11-20)36(32,33)29(2)21-12-13-21/h4-11,14-16,21H,12-13,17H2,1-3H3.

What are the key properties of N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41364399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).