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

C25H39NO6S2 — CID 58144465

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(CC(=O)C3CCC(CS(=O)(=O)C(C)(C)C)CC3)c2)C[C@H](C)O1
InChIInChI=1S/C25H39NO6S2/c1-18-15-26(16-19(2)32-18)34(30,31)23-8-6-7-21(13-23)14-24(27)22-11-9-20(10-12-22)17-33(28,29)25(3,4)5/h6-8,13,18-20,22H,9-12,14-17H2,1-5H3/t18-,19+,20?,22?
InChIKeyCHDHXIPUVXHIJF-SYURHXKASA-N
MW513.72 g/mol
LogP3.62
Rot. Bonds7

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

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone (PubChem CID 58144465) has the molecular formula C25H39NO6S2 and a molecular weight of 513.72 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
PubChem CID58144465
Molecular FormulaC25H39NO6S2
Molecular Weight513.72 g/mol
Exact Mass513.22
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(CC(=O)C3CCC(CS(=O)(=O)C(C)(C)C)CC3)c2)C[C@H](C)O1
InChIInChI=1S/C25H39NO6S2/c1-18-15-26(16-19(2)32-18)34(30,31)23-8-6-7-21(13-23)14-24(27)22-11-9-20(10-12-22)17-33(28,29)25(3,4)5/h6-8,13,18-20,22H,9-12,14-17H2,1-5H3/t18-,19+,20?,22?
InChIKeyCHDHXIPUVXHIJF-SYURHXKASA-N
XLogP3.62
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one
CID 58144203
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]ethanone
CID 58145791
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
CID 157367793
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
[4-(3-aminophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931873

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone (CID 58144465) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone is C[C@@H]1CN(S(=O)(=O)c2cccc(CC(=O)C3CCC(CS(=O)(=O)C(C)(C)C)CC3)c2)C[C@H](C)O1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone?
The InChIKey is CHDHXIPUVXHIJF-SYURHXKASA-N. The full InChI is InChI=1S/C25H39NO6S2/c1-18-15-26(16-19(2)32-18)34(30,31)23-8-6-7-21(13-23)14-24(27)22-11-9-20(10-12-22)17-33(28,29)25(3,4)5/h6-8,13,18-20,22H,9-12,14-17H2,1-5H3/t18-,19+,20?,22?.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone has a molecular weight of 513.72 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 58144465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).