1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone

C25H33NO4S — CID 58144957

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
SMILESC[C@@H]1CN(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C25H33NO4S/c1-18-15-26(16-19(2)30-18)23-12-8-20(9-13-23)14-24(27)22-10-6-21(7-11-22)17-31(28,29)25(3,4)5/h6-13,18-19H,14-17H2,1-5H3/t18-,19-/m1/s1
InChIKeyTZTUDAFAJVBUOG-RTBURBONSA-N
MW443.61 g/mol
LogP4.44
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone (PubChem CID 58144957) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
PubChem CID58144957
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
SMILESC[C@@H]1CN(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@@H](C)O1
InChIInChI=1S/C25H33NO4S/c1-18-15-26(16-19(2)30-18)23-12-8-20(9-13-23)14-24(27)22-10-6-21(7-11-22)17-31(28,29)25(3,4)5/h6-13,18-19H,14-17H2,1-5H3/t18-,19-/m1/s1
InChIKeyTZTUDAFAJVBUOG-RTBURBONSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58143830
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
CID 58144765
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
CID 58143708
[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 157333598
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
CID 58144720
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144217
(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine
CID 59546095
[3-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 159187915
(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
CID 161404706
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanol
CID 93023320
[4-(2,6-dimethylmorpholin-4-yl)phenyl]methanol
CID 43121035
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376755

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone (CID 58144957) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone is C[C@@H]1CN(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)C[C@@H](C)O1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is TZTUDAFAJVBUOG-RTBURBONSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-18-15-26(16-19(2)30-18)23-12-8-20(9-13-23)14-24(27)22-10-6-21(7-11-22)17-31(28,29)25(3,4)5/h6-13,18-19H,14-17H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 443.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 58144957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).