4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

C25H31N5O5S2 — CID 99943076

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 99943076) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
• PubChem CID: 99943076
• Molecular Formula: C25H31N5O5S2
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.18
• IUPAC Name: 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C25H31N5O5S2/c1-17-8-11-22(15-18(17)2)30(36(5,32)33)14-6-7-24(31)28-21-9-12-23(13-10-21)37(34,35)29-25-26-19(3)16-20(4)27-25/h8-13,15-16H,6-7,14H2,1-5H3,(H,28,31)(H,26,27,29)
• InChIKey: ARZGVVFNJAPXRO-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (CID 99943076) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1.

What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

The InChIKey is ARZGVVFNJAPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-17-8-11-22(15-18(17)2)30(36(5,32)33)14-6-7-24(31)28-21-9-12-23(13-10-21)37(34,35)29-25-26-19(3)16-20(4)27-25/h8-13,15-16H,6-7,14H2,1-5H3,(H,28,31)(H,26,27,29).

What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 545.69 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 99943076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).