1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone

C25H37F2NO4S — CID 58145791

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
SMILESC[C@@H]1CN(c2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C25H37F2NO4S/c1-16-13-28(14-17(2)32-16)21-11-10-20(23(26)24(21)27)12-22(29)19-8-6-18(7-9-19)15-33(30,31)25(3,4)5/h10-11,16-19H,6-9,12-15H2,1-5H3/t16-,17+,18?,19?
InChIKeyVCJJHLPRTNRQOZ-LPOKXYRGSA-N
MW485.64 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone (PubChem CID 58145791) has the molecular formula C25H37F2NO4S and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
PubChem CID58145791
Molecular FormulaC25H37F2NO4S
Molecular Weight485.64 g/mol
Exact Mass485.24
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
SMILESC[C@@H]1CN(c2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C25H37F2NO4S/c1-16-13-28(14-17(2)32-16)21-11-10-20(23(26)24(21)27)12-22(29)19-8-6-18(7-9-19)15-33(30,31)25(3,4)5/h10-11,16-19H,6-9,12-15H2,1-5H3/t16-,17+,18?,19?
InChIKeyVCJJHLPRTNRQOZ-LPOKXYRGSA-N
XLogP4.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
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)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
CID 58144939
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939615
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone (CID 58145791) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone is C[C@@H]1CN(c2ccc(CC(=O)C3CCC(CS(=O)(=O)C(C)(C)C)CC3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone?
The InChIKey is VCJJHLPRTNRQOZ-LPOKXYRGSA-N. The full InChI is InChI=1S/C25H37F2NO4S/c1-16-13-28(14-17(2)32-16)21-11-10-20(23(26)24(21)27)12-22(29)19-8-6-18(7-9-19)15-33(30,31)25(3,4)5/h10-11,16-19H,6-9,12-15H2,1-5H3/t16-,17+,18?,19?.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone has a molecular weight of 485.64 g/mol, XLogP of 4.71, 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)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone is sourced from PubChem (CID 58145791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).