2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide

C34H30ClN3O6S2 — CID 43881457

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 43881457) has the molecular formula C34H30ClN3O6S2 and a molecular weight of 676.22 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide
• PubChem CID: 43881457
• Molecular Formula: C34H30ClN3O6S2
• Molecular Weight: 676.22 g/mol
• Exact Mass: 675.13
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1
• InChI: InChI=1S/C34H30ClN3O6S2/c1-24-31(35)12-8-13-32(24)37-45(40,41)28-19-15-26(16-20-28)36-34(39)30-11-6-7-14-33(30)38(23-25-9-4-3-5-10-25)46(42,43)29-21-17-27(44-2)18-22-29/h3-22,37H,23H2,1-2H3,(H,36,39)
• InChIKey: TUOAQUHJWGONEG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.22
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide (CID 43881457) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1.

What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide?

The InChIKey is TUOAQUHJWGONEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O6S2/c1-24-31(35)12-8-13-32(24)37-45(40,41)28-19-15-26(16-20-28)36-34(39)30-11-6-7-14-33(30)38(23-25-9-4-3-5-10-25)46(42,43)29-21-17-27(44-2)18-22-29/h3-22,37H,23H2,1-2H3,(H,36,39).

What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide?

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 676.22 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43881457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).