2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C23H28O4S — CID 58145169

IUPAC2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(OC3CCCC3)c2)cc1
InChIInChI=1S/C23H28O4S/c1-17(2)28(25,26)16-18-10-12-20(13-11-18)23(24)15-19-6-5-9-22(14-19)27-21-7-3-4-8-21/h5-6,9-14,17,21H,3-4,7-8,15-16H2,1-2H3
InChIKeyCMZXRQRWVSLAJG-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.76
Rot. Bonds8

About 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58145169) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58145169
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(OC3CCCC3)c2)cc1
InChIInChI=1S/C23H28O4S/c1-17(2)28(25,26)16-18-10-12-20(13-11-18)23(24)15-19-6-5-9-22(14-19)27-21-7-3-4-8-21/h5-6,9-14,17,21H,3-4,7-8,15-16H2,1-2H3
InChIKeyCMZXRQRWVSLAJG-UHFFFAOYSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145691
1-(3-cyclopentyloxyphenyl)propan-2-amine;hydrochloride
CID 54592852
2-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145705
N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]cyclohexanecarboxamide
CID 58145128
2-(3-aminophenyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 114520628
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
(3-ethylphenoxy)cyclooctane
CID 91220327
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144813
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-cyclohexyloxyphenyl)ethanone
CID 58144955

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58145169) is 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2cccc(OC3CCCC3)c2)cc1.
What is the InChIKey of 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is CMZXRQRWVSLAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-17(2)28(25,26)16-18-10-12-20(13-11-18)23(24)15-19-6-5-9-22(14-19)27-21-7-3-4-8-21/h5-6,9-14,17,21H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 400.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58145169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).