1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone

C26H34FNO4S — CID 58144765

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
SMILESCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c1F
InChIInChI=1S/C26H34FNO4S/c1-17-14-28(15-18(2)32-17)23-12-11-22(25(27)19(23)3)13-24(29)21-9-7-20(8-10-21)16-33(30,31)26(4,5)6/h7-12,17-18H,13-16H2,1-6H3/t17-,18+
InChIKeyIBKNHEIUFQLMJY-HDICACEKSA-N
MW475.63 g/mol
LogP4.89
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone (PubChem CID 58144765) has the molecular formula C26H34FNO4S and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
PubChem CID58144765
Molecular FormulaC26H34FNO4S
Molecular Weight475.63 g/mol
Exact Mass475.22
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone
SMILESCc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c1F
InChIInChI=1S/C26H34FNO4S/c1-17-14-28(15-18(2)32-17)23-12-11-22(25(27)19(23)3)13-24(29)21-9-7-20(8-10-21)16-33(30,31)26(4,5)6/h7-12,17-18H,13-16H2,1-6H3/t17-,18+
InChIKeyIBKNHEIUFQLMJY-HDICACEKSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(2R,6S)-4-(4-ethyl-3-fluoro-2-methylphenyl)-2,6-dimethylmorpholine
CID 59546197
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2,5-dimethyl-4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]ethanone
CID 58144217
[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 157333598
(2S,6R)-4-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-chlorophenyl]-2,6-dimethylmorpholine
CID 161404706
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
CID 58145791
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2-fluoro-3-methylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939169
6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one
CID 58144800
[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
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]ethanone
CID 58143708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone (CID 58144765) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone is Cc1c(N2C[C@@H](C)O[C@@H](C)C2)ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c1F.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone?
The InChIKey is IBKNHEIUFQLMJY-HDICACEKSA-N. The full InChI is InChI=1S/C26H34FNO4S/c1-17-14-28(15-18(2)32-17)23-12-11-22(25(27)19(23)3)13-24(29)21-9-7-20(8-10-21)16-33(30,31)26(4,5)6/h7-12,17-18H,13-16H2,1-6H3/t17-,18+.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone has a molecular weight of 475.63 g/mol, XLogP of 4.89, 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,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoro-3-methylphenyl]ethanone is sourced from PubChem (CID 58144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).