(2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C27H34ClFN2O5S — CID 170743969

About (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

(2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 170743969) has the molecular formula C27H34ClFN2O5S and a molecular weight of 553.10 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
• PubChem CID: 170743969
• Molecular Formula: C27H34ClFN2O5S
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.19
• IUPAC Name: (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
• SMILES: COCOc1c(C)cc(S(=O)(=O)CC(C)(C)C)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2
• InChI: InChI=1S/C27H34ClFN2O5S/c1-17-10-21(37(33,34)15-27(2,3)4)12-24(25(17)36-16-35-5)31-19-7-8-20(31)14-30(13-19)26(32)22-9-6-18(29)11-23(22)28/h6,9-12,19-20H,7-8,13-16H2,1-5H3
• InChIKey: NMRGZCNUWRUFQP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

The IUPAC name of (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 170743969) is (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

What is the SMILES notation for (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

The canonical SMILES for (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is COCOc1c(C)cc(S(=O)(=O)CC(C)(C)C)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2.

What is the InChIKey of (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

The InChIKey is NMRGZCNUWRUFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN2O5S/c1-17-10-21(37(33,34)15-27(2,3)4)12-24(25(17)36-16-35-5)31-19-7-8-20(31)14-30(13-19)26(32)22-9-6-18(29)11-23(22)28/h6,9-12,19-20H,7-8,13-16H2,1-5H3.

What are the key properties of (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?

(2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 553.10 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 170743969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).