1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone

C25H38O4S — CID 58144955

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(OC3CCCCC3)c2)CC1
InChIInChI=1S/C25H38O4S/c1-25(2,3)30(27,28)18-19-12-14-21(15-13-19)24(26)17-20-8-7-11-23(16-20)29-22-9-5-4-6-10-22/h7-8,11,16,19,21-22H,4-6,9-10,12-15,17-18H2,1-3H3
InChIKeyZJVKUKQAVIEKJS-UHFFFAOYSA-N
MW434.64 g/mol
LogP5.53
Rot. Bonds7

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone (PubChem CID 58144955) has the molecular formula C25H38O4S and a molecular weight of 434.64 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
PubChem CID58144955
Molecular FormulaC25H38O4S
Molecular Weight434.64 g/mol
Exact Mass434.25
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(OC3CCCCC3)c2)CC1
InChIInChI=1S/C25H38O4S/c1-25(2,3)30(27,28)18-19-12-14-21(15-13-19)24(26)17-20-8-7-11-23(16-20)29-22-9-5-4-6-10-22/h7-8,11,16,19,21-22H,4-6,9-10,12-15,17-18H2,1-3H3
InChIKeyZJVKUKQAVIEKJS-UHFFFAOYSA-N
XLogP5.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
(3-ethylphenoxy)cyclooctane
CID 91220327
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(2,4,6-trifluorophenyl)ethanone
CID 58144939
1-cyclopropyl-3-(3-cyclopropyloxyphenyl)propan-1-one
CID 114522899
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
CID 58144066

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone (CID 58144955) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(OC3CCCCC3)c2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone?
The InChIKey is ZJVKUKQAVIEKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4S/c1-25(2,3)30(27,28)18-19-12-14-21(15-13-19)24(26)17-20-8-7-11-23(16-20)29-22-9-5-4-6-10-22/h7-8,11,16,19,21-22H,4-6,9-10,12-15,17-18H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone has a molecular weight of 434.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone is sourced from PubChem (CID 58144955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).