3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

C16H22BrNO4S — CID 90586402

IUPAC3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22BrNO4S/c1-22-15-5-4-13(17)11-12(15)3-6-16(19)18-9-7-14(8-10-18)23(2,20)21/h4-5,11,14H,3,6-10H2,1-2H3
InChIKeyJXMHRDMDJRYOPS-UHFFFAOYSA-N
MW404.33 g/mol
LogP2.43
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (PubChem CID 90586402) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
PubChem CID90586402
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22BrNO4S/c1-22-15-5-4-13(17)11-12(15)3-6-16(19)18-9-7-14(8-10-18)23(2,20)21/h4-5,11,14H,3,6-10H2,1-2H3
InChIKeyJXMHRDMDJRYOPS-UHFFFAOYSA-N
XLogP2.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239770
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 71805673
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90591396
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
CID 90586676
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
4-methoxy-3-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 142657095

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (CID 90586402) is 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is COc1ccc(Br)cc1CCC(=O)N1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The InChIKey is JXMHRDMDJRYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-22-15-5-4-13(17)11-12(15)3-6-16(19)18-9-7-14(8-10-18)23(2,20)21/h4-5,11,14H,3,6-10H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one has a molecular weight of 404.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90586402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).