(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C18H26N2O3S — CID 136578600

IUPAC(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)17-10-4-3-9-16(17)18(21)20-13-7-8-15(14-20)19-11-5-6-12-19/h3-4,9-10,15H,2,5-8,11-14H2,1H3
InChIKeyDHZAXCDBWTUTOV-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.18
Rot. Bonds4

About (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 136578600) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID136578600
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)17-10-4-3-9-16(17)18(21)20-13-7-8-15(14-20)19-11-5-6-12-19/h3-4,9-10,15H,2,5-8,11-14H2,1H3
InChIKeyDHZAXCDBWTUTOV-UHFFFAOYSA-N
XLogP2.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124591302
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
CID 107032362
[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 170402706
[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
CID 119595549
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540
(2-iodophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947262
2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
CID 92639444
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-ethylsulfonylphenyl)methanone
CID 120818688

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 136578600) is (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is DHZAXCDBWTUTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-24(22,23)17-10-4-3-9-16(17)18(21)20-13-7-8-15(14-20)19-11-5-6-12-19/h3-4,9-10,15H,2,5-8,11-14H2,1H3.
What are the key properties of (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 350.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 136578600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).