2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

C18H25ClN2O3S — CID 91921417

IUPAC2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3ccccc3Cl)C2)CC1
InChIInChI=1S/C18H25ClN2O3S/c1-25(23,24)21-10-7-14(8-11-21)16-6-9-20(13-16)18(22)12-15-4-2-3-5-17(15)19/h2-5,14,16H,6-13H2,1H3
InChIKeyMIZMWSSPFORZJF-UHFFFAOYSA-N
MW384.93 g/mol
LogP2.40
Rot. Bonds4

About 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91921417) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID91921417
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Name2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3ccccc3Cl)C2)CC1
InChIInChI=1S/C18H25ClN2O3S/c1-25(23,24)21-10-7-14(8-11-21)16-6-9-20(13-16)18(22)12-15-4-2-3-5-17(15)19/h2-5,14,16H,6-13H2,1H3
InChIKeyMIZMWSSPFORZJF-UHFFFAOYSA-N
XLogP2.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 99903244
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 91921417) is 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is CS(=O)(=O)N1CCC(C2CCN(C(=O)Cc3ccccc3Cl)C2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MIZMWSSPFORZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-25(23,24)21-10-7-14(8-11-21)16-6-9-20(13-16)18(22)12-15-4-2-3-5-17(15)19/h2-5,14,16H,6-13H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 384.93 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91921417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).