3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

C16H23NO4S — CID 71805673

IUPAC3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H23NO4S/c1-21-14-6-3-13(4-7-14)5-8-16(18)17-11-9-15(10-12-17)22(2,19)20/h3-4,6-7,15H,5,8-12H2,1-2H3
InChIKeyHKHYHLRPIBALKF-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.66
Rot. Bonds5

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

3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (PubChem CID 71805673) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
PubChem CID71805673
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H23NO4S/c1-21-14-6-3-13(4-7-14)5-8-16(18)17-11-9-15(10-12-17)22(2,19)20/h3-4,6-7,15H,5,8-12H2,1-2H3
InChIKeyHKHYHLRPIBALKF-UHFFFAOYSA-N
XLogP1.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[3-(4-methoxyphenyl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110350832
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (CID 71805673) is 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is COc1ccc(CCC(=O)N2CCC(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The InChIKey is HKHYHLRPIBALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-21-14-6-3-13(4-7-14)5-8-16(18)17-11-9-15(10-12-17)22(2,19)20/h3-4,6-7,15H,5,8-12H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one has a molecular weight of 325.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 71805673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).