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

C27H26N6O4S2 — CID 59552511

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

3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (PubChem CID 59552511) has the molecular formula C27H26N6O4S2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
• PubChem CID: 59552511
• Molecular Formula: C27H26N6O4S2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.15
• IUPAC Name: 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
• SMILES: CC(C)C(C(=O)Nc1ccc(-c2ccccc2)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C27H26N6O4S2/c1-17(2)25(26(34)29-20-10-8-19(9-11-20)18-6-4-3-5-7-18)33-15-21(31-32-33)16-37-22-12-13-23-24(14-22)38-27(30-23)39(28,35)36/h3-15,17,25H,16H2,1-2H3,(H,29,34)(H2,28,35,36)
• InChIKey: VGXRWGPNAMNOGS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (CID 59552511) is 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

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

The canonical SMILES for 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is CC(C)C(C(=O)Nc1ccc(-c2ccccc2)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

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

The InChIKey is VGXRWGPNAMNOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S2/c1-17(2)25(26(34)29-20-10-8-19(9-11-20)18-6-4-3-5-7-18)33-15-21(31-32-33)16-37-22-12-13-23-24(14-22)38-27(30-23)39(28,35)36/h3-15,17,25H,16H2,1-2H3,(H,29,34)(H2,28,35,36).

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

3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide has a molecular weight of 562.68 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(4-phenylphenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is sourced from PubChem (CID 59552511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).