3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one

C19H26BrNO4S — CID 90593814

IUPAC3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC(S(=O)(=O)C3CCCCC3)C2)cc1Br
InChIInChI=1S/C19H26BrNO4S/c1-25-18-9-7-14(11-17(18)20)8-10-19(22)21-12-16(13-21)26(23,24)15-5-3-2-4-6-15/h7,9,11,15-16H,2-6,8,10,12-13H2,1H3
InChIKeyPZPGGRGRHSEODD-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.35
Rot. Bonds6

About 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one (PubChem CID 90593814) has the molecular formula C19H26BrNO4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
PubChem CID90593814
Molecular FormulaC19H26BrNO4S
Molecular Weight444.39 g/mol
Exact Mass443.08
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CC(S(=O)(=O)C3CCCCC3)C2)cc1Br
InChIInChI=1S/C19H26BrNO4S/c1-25-18-9-7-14(11-17(18)20)8-10-19(22)21-12-16(13-21)26(23,24)15-5-3-2-4-6-15/h7,9,11,15-16H,2-6,8,10,12-13H2,1H3
InChIKeyPZPGGRGRHSEODD-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
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1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one (CID 90593814) is 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one is COc1ccc(CCC(=O)N2CC(S(=O)(=O)C3CCCCC3)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
The InChIKey is PZPGGRGRHSEODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4S/c1-25-18-9-7-14(11-17(18)20)8-10-19(22)21-12-16(13-21)26(23,24)15-5-3-2-4-6-15/h7,9,11,15-16H,2-6,8,10,12-13H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one has a molecular weight of 444.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 90593814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).