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

C30H36N2O4S — CID 135209522

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

[2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol (PubChem CID 135209522) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol
• PubChem CID: 135209522
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3ccccc3CO)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21
• InChI: InChI=1S/C30H36N2O4S/c1-22-9-3-6-12-29(22)37(34,35)31-17-7-8-18-32-27(19-31)30(28(32)21-36-2)24-15-13-23(14-16-24)26-11-5-4-10-25(26)20-33/h3-6,9-16,27-28,30,33H,7-8,17-21H2,1-2H3/t27?,28-,30+/m1/s1
• InChIKey: PVTIWGYYXWYXLA-YWFRVSMESA-N
• XLogP: 4.42
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol (CID 135209522) is [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol.

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

The canonical SMILES for [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol is COC[C@@H]1[C@@H](c2ccc(-c3ccccc3CO)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.

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

The InChIKey is PVTIWGYYXWYXLA-YWFRVSMESA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-22-9-3-6-12-29(22)37(34,35)31-17-7-8-18-32-27(19-31)30(28(32)21-36-2)24-15-13-23(14-16-24)26-11-5-4-10-25(26)20-33/h3-6,9-16,27-28,30,33H,7-8,17-21H2,1-2H3/t27?,28-,30+/m1/s1.

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

[2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol has a molecular weight of 520.70 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 135209522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).