(9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane

C31H37FN2O3S — CID 135209624

About (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane

(9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane (PubChem CID 135209624) has the molecular formula C31H37FN2O3S and a molecular weight of 536.71 g/mol. Its IUPAC name is (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane.

Molecular Properties

• Compound Name: (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
• PubChem CID: 135209624
• Molecular Formula: C31H37FN2O3S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.25
• IUPAC Name: (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3ccc(F)c(C)c3C)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21
• InChI: InChI=1S/C31H37FN2O3S/c1-21-9-5-6-10-30(21)38(35,36)33-17-7-8-18-34-28(19-33)31(29(34)20-37-4)25-13-11-24(12-14-25)26-15-16-27(32)23(3)22(26)2/h5-6,9-16,28-29,31H,7-8,17-20H2,1-4H3/t28?,29-,31+/m1/s1
• InChIKey: CJRWJGLTYXQSIX-LRYYGPATSA-N
• XLogP: 5.69
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane?

The IUPAC name of (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane (CID 135209624) is (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane.

What is the SMILES notation for (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane?

The canonical SMILES for (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane is COC[C@@H]1[C@@H](c2ccc(-c3ccc(F)c(C)c3C)cc2)C2CN(S(=O)(=O)c3ccccc3C)CCCCN21.

What is the InChIKey of (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane?

The InChIKey is CJRWJGLTYXQSIX-LRYYGPATSA-N. The full InChI is InChI=1S/C31H37FN2O3S/c1-21-9-5-6-10-30(21)38(35,36)33-17-7-8-18-34-28(19-33)31(29(34)20-37-4)25-13-11-24(12-14-25)26-15-16-27(32)23(3)22(26)2/h5-6,9-16,28-29,31H,7-8,17-20H2,1-4H3/t28?,29-,31+/m1/s1.

What are the key properties of (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane?

(9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane has a molecular weight of 536.71 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10S)-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane is sourced from PubChem (CID 135209624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).