(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine

C22H29NO3S — CID 155505536

IUPAC(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine
SMILESCC(C)(C)[C@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C22H29NO3S/c1-22(2,3)21-17-23(16-20(26-21)18-10-6-4-7-11-18)14-15-27(24,25)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyZMJWFCJNDNJNNG-LEWJYISDSA-N
MW387.55 g/mol
LogP3.95
Rot. Bonds5

About (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine

(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine (PubChem CID 155505536) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine
PubChem CID155505536
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine
SMILESCC(C)(C)[C@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C22H29NO3S/c1-22(2,3)21-17-23(16-20(26-21)18-10-6-4-7-11-18)14-15-27(24,25)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyZMJWFCJNDNJNNG-LEWJYISDSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine?
The IUPAC name of (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine (CID 155505536) is (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine.
What is the SMILES notation for (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine?
The canonical SMILES for (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine is CC(C)(C)[C@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@@H](c2ccccc2)O1.
What is the InChIKey of (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine?
The InChIKey is ZMJWFCJNDNJNNG-LEWJYISDSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-22(2,3)21-17-23(16-20(26-21)18-10-6-4-7-11-18)14-15-27(24,25)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine?
(2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine has a molecular weight of 387.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[2-(benzenesulfonyl)ethyl]-2-tert-butyl-6-phenylmorpholine is sourced from PubChem (CID 155505536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).