2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C25H30O4S — CID 58145056

IUPAC2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H30O4S/c1-18(2)30(28,29)17-20-10-12-21(13-11-20)24(26)16-19-8-14-23(15-9-19)25(27)22-6-4-3-5-7-22/h3-9,14-15,18,20-21H,10-13,16-17H2,1-2H3
InChIKeyLKHUJEFIDXKCAP-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.66
Rot. Bonds8

About 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58145056) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58145056
Molecular FormulaC25H30O4S
Molecular Weight426.58 g/mol
Exact Mass426.19
IUPAC Name2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H30O4S/c1-18(2)30(28,29)17-20-10-12-21(13-11-20)24(26)16-19-8-14-23(15-9-19)25(27)22-6-4-3-5-7-22/h3-9,14-15,18,20-21H,10-13,16-17H2,1-2H3
InChIKeyLKHUJEFIDXKCAP-UHFFFAOYSA-N
XLogP4.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
CID 58145488
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
3-naphthalen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]propan-1-one
CID 58145597
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
CID 58145116
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58145056) is 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is LKHUJEFIDXKCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-18(2)30(28,29)17-20-10-12-21(13-11-20)24(26)16-19-8-14-23(15-9-19)25(27)22-6-4-3-5-7-22/h3-9,14-15,18,20-21H,10-13,16-17H2,1-2H3.
What are the key properties of 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 426.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58145056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).