(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone

C21H25NO4S — CID 94244239

IUPAC(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)C2CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO4S/c1-26-20-9-7-18(8-10-20)21(23)19-11-14-22(15-12-19)27(24,25)16-13-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3
InChIKeyPLGKGDLTYQILSM-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.16
Rot. Bonds7

About (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone

(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone (PubChem CID 94244239) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
PubChem CID94244239
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)C2CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO4S/c1-26-20-9-7-18(8-10-20)21(23)19-11-14-22(15-12-19)27(24,25)16-13-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3
InChIKeyPLGKGDLTYQILSM-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
CID 110394334
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine
CID 90592047
3-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)azetidine
CID 72718921
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
(4-methoxyphenyl)-[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25475118
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
1-(2-phenylethylsulfonyl)piperidin-4-amine;hydrochloride
CID 119959095

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone (CID 94244239) is (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone is COc1ccc(C(=O)C2CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is PLGKGDLTYQILSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-26-20-9-7-18(8-10-20)21(23)19-11-14-22(15-12-19)27(24,25)16-13-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3.
What are the key properties of (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone?
(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 387.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 94244239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).