2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone

C17H22BrNO3S — CID 71809332

IUPAC2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C17H22BrNO3S/c18-14-8-6-13(7-9-14)10-17(20)19-11-16(12-19)23(21,22)15-4-2-1-3-5-15/h6-9,15-16H,1-5,10-12H2
InChIKeyYHVDMCJTOIYACY-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.95
Rot. Bonds4

About 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone

2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone (PubChem CID 71809332) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
PubChem CID71809332
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C17H22BrNO3S/c18-14-8-6-13(7-9-14)10-17(20)19-11-16(12-19)23(21,22)15-4-2-1-3-5-15/h6-9,15-16H,1-5,10-12H2
InChIKeyYHVDMCJTOIYACY-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone (CID 71809332) is 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone is O=C(Cc1ccc(Br)cc1)N1CC(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone?
The InChIKey is YHVDMCJTOIYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c18-14-8-6-13(7-9-14)10-17(20)19-11-16(12-19)23(21,22)15-4-2-1-3-5-15/h6-9,15-16H,1-5,10-12H2.
What are the key properties of 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone?
2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone has a molecular weight of 400.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone is sourced from PubChem (CID 71809332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).