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

C21H23NO4S — CID 41309553

IUPAC[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
SMILESCS(=O)(=O)Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO4S/c1-27(25,26)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
InChIKeyADUYGWXQVUMCOR-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.97
Rot. Bonds5

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

[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone (PubChem CID 41309553) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
PubChem CID41309553
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
SMILESCS(=O)(=O)Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO4S/c1-27(25,26)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
InChIKeyADUYGWXQVUMCOR-UHFFFAOYSA-N
XLogP2.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25475118
[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 18145982
[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 95627905
[1-(3-aminobenzoyl)piperidin-4-yl]-phenylmethanone
CID 119699757
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 134021641
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
3-(methylsulfonylmethyl)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 55862321
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119488373
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone (CID 41309553) is [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone is CS(=O)(=O)Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is ADUYGWXQVUMCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-27(25,26)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-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone?
[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 385.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 41309553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).