(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C20H28Cl2N2O6S — CID 78673864

About (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 78673864) has the molecular formula C20H28Cl2N2O6S and a molecular weight of 495.43 g/mol. Its IUPAC name is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

• Compound Name: (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PubChem CID: 78673864
• Molecular Formula: C20H28Cl2N2O6S
• Molecular Weight: 495.43 g/mol
• Exact Mass: 494.10
• IUPAC Name: (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• SMILES: COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1
• InChIKey: NVEGGBQTNWZDFS-QYZOEREBSA-N
• XLogP: 2.43
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 78673864) is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

What is the SMILES notation for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The canonical SMILES for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

The InChIKey is NVEGGBQTNWZDFS-QYZOEREBSA-N. The full InChI is InChI=1S/C20H28Cl2N2O6S/c1-28-7-6-23-13-19(30-9-8-29-2)17-4-3-5-18(20(23)25)24(17)31(26,27)16-11-14(21)10-15(22)12-16/h10-12,17-19H,3-9,13H2,1-2H3/t17-,18+,19+/m1/s1.

What are the key properties of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?

(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 495.43 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 78673864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).