[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone

C21H23NO3S — CID 18145982

IUPAC[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
SMILESCS(=O)Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO3S/c1-26(25)15-16-6-5-9-19(14-16)21(24)22-12-10-18(11-13-22)20(23)17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
InChIKeyFYATYMQSBDGBCC-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.30
Rot. Bonds5

About [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone

[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone (PubChem CID 18145982) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
PubChem CID18145982
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
SMILESCS(=O)Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO3S/c1-26(25)15-16-6-5-9-19(14-16)21(24)22-12-10-18(11-13-22)20(23)17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
InChIKeyFYATYMQSBDGBCC-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylsulfinylmethyl)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 18137390
[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 41309553
(4-cyclopentylpiperazin-1-yl)-[3-(methylsulfinylmethyl)phenyl]methanone
CID 134020797
[1-(3-aminobenzoyl)piperidin-4-yl]-phenylmethanone
CID 119699757
(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365189
[(2S)-2-ethylmorpholin-4-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 94014410
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 42160311
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
4-[3-(methylsulfinylmethyl)benzoyl]morpholine-2-carboxamide
CID 49418686
(4-methoxyphenyl)-[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25475118
[4-(furan-2-ylmethyl)piperazin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 94536612

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone (CID 18145982) is [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone is CS(=O)Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is FYATYMQSBDGBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26(25)15-16-6-5-9-19(14-16)21(24)22-12-10-18(11-13-22)20(23)17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3.
What are the key properties of [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 369.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 18145982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).