3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one

C18H24BrNO3S — CID 71809316

IUPAC3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C18H24BrNO3S/c19-17-9-5-4-6-14(17)10-11-18(21)20-12-16(13-20)24(22,23)15-7-2-1-3-8-15/h4-6,9,15-16H,1-3,7-8,10-13H2
InChIKeyRRPSWEBHTJMIPP-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.34
Rot. Bonds5

About 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one

3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one (PubChem CID 71809316) has the molecular formula C18H24BrNO3S and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
PubChem CID71809316
Molecular FormulaC18H24BrNO3S
Molecular Weight414.37 g/mol
Exact Mass413.07
IUPAC Name3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C18H24BrNO3S/c19-17-9-5-4-6-14(17)10-11-18(21)20-12-16(13-20)24(22,23)15-7-2-1-3-8-15/h4-6,9,15-16H,1-3,7-8,10-13H2
InChIKeyRRPSWEBHTJMIPP-UHFFFAOYSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one (CID 71809316) is 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one is O=C(CCc1ccccc1Br)N1CC(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
The InChIKey is RRPSWEBHTJMIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3S/c19-17-9-5-4-6-14(17)10-11-18(21)20-12-16(13-20)24(22,23)15-7-2-1-3-8-15/h4-6,9,15-16H,1-3,7-8,10-13H2.
What are the key properties of 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one has a molecular weight of 414.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 71809316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).