[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C20H28N2O4S — CID 86982540

IUPAC[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H28N2O4S/c1-2-15-27(25,26)18-8-4-3-7-17(18)20(24)22-13-9-16(10-14-22)19(23)21-11-5-6-12-21/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyDBOGHZBUKYXMOM-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.34
Rot. Bonds5

About [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 86982540) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID86982540
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H28N2O4S/c1-2-15-27(25,26)18-8-4-3-7-17(18)20(24)22-13-9-16(10-14-22)19(23)21-11-5-6-12-21/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyDBOGHZBUKYXMOM-UHFFFAOYSA-N
XLogP2.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
CID 119595549
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119663751
(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
3-phenyl-N-[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]propanamide
CID 55965713
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
N-(2-aminoethyl)-1-(2-propylsulfonylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481442
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 39928527
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108

Frequently Asked Questions

What is the IUPAC name of [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 86982540) is [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is CCCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DBOGHZBUKYXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-15-27(25,26)18-8-4-3-7-17(18)20(24)22-13-9-16(10-14-22)19(23)21-11-5-6-12-21/h3-4,7-8,16H,2,5-6,9-15H2,1H3.
What are the key properties of [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 392.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 86982540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).