N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide

C22H24N6O4S2 — CID 68764404

About N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide

N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (PubChem CID 68764404) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
• PubChem CID: 68764404
• Molecular Formula: C22H24N6O4S2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
• SMILES: CC(C)C(C(=O)NCc1ccccc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C22H24N6O4S2/c1-14(2)20(21(29)24-11-15-6-4-3-5-7-15)28-12-16(26-27-28)13-32-17-8-9-18-19(10-17)33-22(25-18)34(23,30)31/h3-10,12,14,20H,11,13H2,1-2H3,(H,24,29)(H2,23,30,31)
• InChIKey: NGSOGMUKQNSYDN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

The IUPAC name of N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (CID 68764404) is N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

What is the SMILES notation for N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

The canonical SMILES for N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is CC(C)C(C(=O)NCc1ccccc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

What is the InChIKey of N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

The InChIKey is NGSOGMUKQNSYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-14(2)20(21(29)24-11-15-6-4-3-5-7-15)28-12-16(26-27-28)13-32-17-8-9-18-19(10-17)33-22(25-18)34(23,30)31/h3-10,12,14,20H,11,13H2,1-2H3,(H,24,29)(H2,23,30,31).

What are the key properties of N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide has a molecular weight of 500.61 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is sourced from PubChem (CID 68764404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).