(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine

C25H34ClNO3S — CID 161404706

About (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine (PubChem CID 161404706) has the molecular formula C25H34ClNO3S and a molecular weight of 464.07 g/mol. Its IUPAC name is (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
• PubChem CID: 161404706
• Molecular Formula: C25H34ClNO3S
• Molecular Weight: 464.07 g/mol
• Exact Mass: 463.19
• IUPAC Name: (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
• SMILES: C[C@@H]1CN(c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2Cl)C[C@H](C)O1
• InChI: InChI=1S/C25H34ClNO3S/c1-18-15-27(16-19(2)30-18)24-13-12-21(14-23(24)26)9-6-20-7-10-22(11-8-20)17-31(28,29)25(3,4)5/h7-8,10-14,18-19H,6,9,15-17H2,1-5H3/t18-,19+
• InChIKey: PKBJTWVLGWBLSU-KDURUIRLSA-N
• XLogP: 5.45
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine?

The IUPAC name of (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine (CID 161404706) is (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine?

The canonical SMILES for (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2ccc(CCc3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2Cl)C[C@H](C)O1.

What is the InChIKey of (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine?

The InChIKey is PKBJTWVLGWBLSU-KDURUIRLSA-N. The full InChI is InChI=1S/C25H34ClNO3S/c1-18-15-27(16-19(2)30-18)24-13-12-21(14-23(24)26)9-6-20-7-10-22(11-8-20)17-31(28,29)25(3,4)5/h7-8,10-14,18-19H,6,9,15-17H2,1-5H3/t18-,19+.

What are the key properties of (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine?

(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine has a molecular weight of 464.07 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 161404706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).