4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol

C30H36N2O4S — CID 167269803

About 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol

4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol (PubChem CID 167269803) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol.

Molecular Properties

• Compound Name: 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol
• PubChem CID: 167269803
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol
• SMILES: COCC1[C@@H](c2ccc(-c3ccc(O)cc3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12
• InChI: InChI=1S/C30H36N2O4S/c1-21-8-4-5-9-29(21)37(34,35)31-16-6-7-17-32-27(19-31)30(28(32)20-36-3)24-12-10-23(11-13-24)26-15-14-25(33)18-22(26)2/h4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3/t27-,28?,30-/m0/s1
• InChIKey: JGVYWTLANMXJIK-JDSNJFFGSA-N
• XLogP: 4.94
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol?

The IUPAC name of 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol (CID 167269803) is 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol.

What is the SMILES notation for 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol?

The canonical SMILES for 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol is COCC1[C@@H](c2ccc(-c3ccc(O)cc3C)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12.

What is the InChIKey of 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol?

The InChIKey is JGVYWTLANMXJIK-JDSNJFFGSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-21-8-4-5-9-29(21)37(34,35)31-16-6-7-17-32-27(19-31)30(28(32)20-36-3)24-12-10-23(11-13-24)26-15-14-25(33)18-22(26)2/h4-5,8-15,18,27-28,30,33H,6-7,16-17,19-20H2,1-3H3/t27-,28?,30-/m0/s1.

What are the key properties of 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol?

4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol has a molecular weight of 520.70 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(8R,9S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-methylphenol is sourced from PubChem (CID 167269803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).