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

C31H33N3O4S — CID 139557823

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

6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one (PubChem CID 139557823) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one
• PubChem CID: 139557823
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(O)c1N1CCCCc2ccccc21
• InChI: InChI=1S/C31H33N3O4S/c1-3-4-13-26-28(34-20-8-7-11-23-10-5-6-14-27(23)34)29(35)30(31(36)33-26)39(37,38)24-17-15-22(16-18-24)25-12-9-19-32-21(25)2/h5-6,9-10,12,14-19H,3-4,7-8,11,13,20H2,1-2H3,(H2,33,35,36)
• InChIKey: CMLLUCMOWTXCFV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one (CID 139557823) is 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one.

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

The canonical SMILES for 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(O)c1N1CCCCc2ccccc21.

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

The InChIKey is CMLLUCMOWTXCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-3-4-13-26-28(34-20-8-7-11-23-10-5-6-14-27(23)34)29(35)30(31(36)33-26)39(37,38)24-17-15-22(16-18-24)25-12-9-19-32-21(25)2/h5-6,9-10,12,14-19H,3-4,7-8,11,13,20H2,1-2H3,(H2,33,35,36).

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

6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one has a molecular weight of 543.69 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1H-pyridin-2-one is sourced from PubChem (CID 139557823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).