1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone

C26H35NO4S — CID 58143708

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
SMILESCC(C)[C@@H]1CN(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)CCO1
InChIInChI=1S/C26H35NO4S/c1-19(2)25-17-27(14-15-31-25)23-12-8-20(9-13-23)16-24(28)22-10-6-21(7-11-22)18-32(29,30)26(3,4)5/h6-13,19,25H,14-18H2,1-5H3/t25-/m0/s1
InChIKeyMPZXSPXUXPBGHR-VWLOTQADSA-N
MW457.64 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone (PubChem CID 58143708) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
PubChem CID58143708
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
SMILESCC(C)[C@@H]1CN(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)CCO1
InChIInChI=1S/C26H35NO4S/c1-19(2)25-17-27(14-15-31-25)23-12-8-20(9-13-23)16-24(28)22-10-6-21(7-11-22)18-32(29,30)26(3,4)5/h6-13,19,25H,14-18H2,1-5H3/t25-/m0/s1
InChIKeyMPZXSPXUXPBGHR-VWLOTQADSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 58144957
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-propylphenyl)ethanone
CID 58144720
N-methyl-4-(2-propan-2-ylmorpholin-4-yl)aniline
CID 70840132
5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58144723
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
CID 58144765
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
CID 58143896
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 58145111
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
2-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-1-(4-morpholin-4-ylphenyl)ethanone
CID 147593582
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone (CID 58143708) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone is CC(C)[C@@H]1CN(c2ccc(CC(=O)c3ccc(CS(=O)(=O)C(C)(C)C)cc3)cc2)CCO1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone?
The InChIKey is MPZXSPXUXPBGHR-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-19(2)25-17-27(14-15-31-25)23-12-8-20(9-13-23)16-24(28)22-10-6-21(7-11-22)18-32(29,30)26(3,4)5/h6-13,19,25H,14-18H2,1-5H3/t25-/m0/s1.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone has a molecular weight of 457.64 g/mol, XLogP of 4.69, 7 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)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone is sourced from PubChem (CID 58143708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).