6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one

C29H31N3O4S — CID 139557887

About 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one

6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 139557887) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
• PubChem CID: 139557887
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(O)c1N(C)c1ccccc1C
• InChI: InChI=1S/C29H31N3O4S/c1-5-6-12-24-26(32(4)25-13-8-7-10-19(25)2)27(33)28(29(34)31-24)37(35,36)22-16-14-21(15-17-22)23-11-9-18-30-20(23)3/h7-11,13-18H,5-6,12H2,1-4H3,(H2,31,33,34)
• InChIKey: NHDCEIRQCWXYNX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?

The IUPAC name of 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 139557887) is 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(O)c1N(C)c1ccccc1C.

What is the InChIKey of 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?

The InChIKey is NHDCEIRQCWXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-5-6-12-24-26(32(4)25-13-8-7-10-19(25)2)27(33)28(29(34)31-24)37(35,36)22-16-14-21(15-17-22)23-11-9-18-30-20(23)3/h7-11,13-18H,5-6,12H2,1-4H3,(H2,31,33,34).

What are the key properties of 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?

6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 517.65 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 139557887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).