[1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone

C23H27ClO4S — CID 158277811

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone
SMILESCCCS(=O)(=O)CCCOc1cccc(C(=O)C2(c3ccc(Cl)cc3)CCC2)c1
InChIInChI=1S/C23H27ClO4S/c1-2-15-29(26,27)16-5-14-28-21-7-3-6-18(17-21)22(25)23(12-4-13-23)19-8-10-20(24)11-9-19/h3,6-11,17H,2,4-5,12-16H2,1H3
InChIKeyGJVGFCLISBFMCZ-UHFFFAOYSA-N
MW434.99 g/mol
LogP5.24
Rot. Bonds10

About [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone

[1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone (PubChem CID 158277811) has the molecular formula C23H27ClO4S and a molecular weight of 434.99 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone
PubChem CID158277811
Molecular FormulaC23H27ClO4S
Molecular Weight434.99 g/mol
Exact Mass434.13
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone
SMILESCCCS(=O)(=O)CCCOc1cccc(C(=O)C2(c3ccc(Cl)cc3)CCC2)c1
InChIInChI=1S/C23H27ClO4S/c1-2-15-29(26,27)16-5-14-28-21-7-3-6-18(17-21)22(25)23(12-4-13-23)19-8-10-20(24)11-9-19/h3,6-11,17H,2,4-5,12-16H2,1H3
InChIKeyGJVGFCLISBFMCZ-UHFFFAOYSA-N
XLogP5.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545
3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
CID 14917015
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-[2-(4-chlorophenoxy)ethoxy]-N,N-diethylbenzamide
CID 13387018
N-[2-(3-chlorophenoxy)ethyl]-N-methylpropane-1-sulfonamide
CID 61383903
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
(4-ethoxyphenyl)-(1-phenylcyclobutyl)methanone
CID 63410078
(2,4-dichlorophenyl)-(3-propoxyphenyl)methanone
CID 63492692
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
1-chloro-4-methoxy-2-(3-propylsulfonylpropoxy)benzene
CID 140981926

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone (CID 158277811) is [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone is CCCS(=O)(=O)CCCOc1cccc(C(=O)C2(c3ccc(Cl)cc3)CCC2)c1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone?
The InChIKey is GJVGFCLISBFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO4S/c1-2-15-29(26,27)16-5-14-28-21-7-3-6-18(17-21)22(25)23(12-4-13-23)19-8-10-20(24)11-9-19/h3,6-11,17H,2,4-5,12-16H2,1H3.
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone?
[1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone has a molecular weight of 434.99 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[3-(3-propylsulfonylpropoxy)phenyl]methanone is sourced from PubChem (CID 158277811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).