4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C27H26ClN5O5S2 — CID 99942017

About 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 99942017) has the molecular formula C27H26ClN5O5S2 and a molecular weight of 600.12 g/mol. Its IUPAC name is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• PubChem CID: 99942017
• Molecular Formula: C27H26ClN5O5S2
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.11
• IUPAC Name: 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)n1
• InChI: InChI=1S/C27H26ClN5O5S2/c1-16-6-5-7-24(19(16)4)32-40(37,38)25-15-20(8-13-23(25)28)26(34)31-21-9-11-22(12-10-21)39(35,36)33-27-29-17(2)14-18(3)30-27/h5-15,32H,1-4H3,(H,31,34)(H,29,30,33)
• InChIKey: GEWUBTYDUQTBGI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 147.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 99942017) is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)n1.

What is the InChIKey of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

The InChIKey is GEWUBTYDUQTBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S2/c1-16-6-5-7-24(19(16)4)32-40(37,38)25-15-20(8-13-23(25)28)26(34)31-21-9-11-22(12-10-21)39(35,36)33-27-29-17(2)14-18(3)30-27/h5-15,32H,1-4H3,(H,31,34)(H,29,30,33).

What are the key properties of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?

4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 600.12 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 99942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).