(3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

C26H28FNO4S — CID 11712497

About (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

(3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (PubChem CID 11712497) has the molecular formula C26H28FNO4S and a molecular weight of 469.58 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.

Molecular Properties

• Compound Name: (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
• PubChem CID: 11712497
• Molecular Formula: C26H28FNO4S
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.17
• IUPAC Name: (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
• SMILES: COc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(C)c(F)c3)cc1)CCN(C)CC2
• InChI: InChI=1S/C26H28FNO4S/c1-17-4-5-21(14-23(17)27)26(29)18-6-8-22(9-7-18)33(30,31)25-16-20-11-13-28(2)12-10-19(20)15-24(25)32-3/h4-9,14-16,26,29H,10-13H2,1-3H3
• InChIKey: LSIVZSYHBHEGAS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?

The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (CID 11712497) is (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.

What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?

The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is COc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(C)c(F)c3)cc1)CCN(C)CC2.

What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?

The InChIKey is LSIVZSYHBHEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S/c1-17-4-5-21(14-23(17)27)26(29)18-6-8-22(9-7-18)33(30,31)25-16-20-11-13-28(2)12-10-19(20)15-24(25)32-3/h4-9,14-16,26,29H,10-13H2,1-3H3.

What are the key properties of (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?

(3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol has a molecular weight of 469.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methylphenyl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 11712497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).