3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C25H22ClN5O5S2 — CID 43909240

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

3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 43909240) has the molecular formula C25H22ClN5O5S2 and a molecular weight of 572.07 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 43909240
• Molecular Formula: C25H22ClN5O5S2
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.08
• IUPAC Name: 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2Cl)cc1
• InChI: InChI=1S/C25H22ClN5O5S2/c1-16-3-8-20(9-4-16)37(33,34)30-23-12-5-18(15-22(23)26)24(32)29-19-6-10-21(11-7-19)38(35,36)31-25-27-14-13-17(2)28-25/h3-15,30H,1-2H3,(H,29,32)(H,27,28,31)
• InChIKey: PDSNTVCDZFXRPS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 147.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 43909240) is 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

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

The canonical SMILES for 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2Cl)cc1.

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

The InChIKey is PDSNTVCDZFXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O5S2/c1-16-3-8-20(9-4-16)37(33,34)30-23-12-5-18(15-22(23)26)24(32)29-19-6-10-21(11-7-19)38(35,36)31-25-27-14-13-17(2)28-25/h3-15,30H,1-2H3,(H,29,32)(H,27,28,31).

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

3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 572.07 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43909240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).