[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone

C19H27BrN2O3S — CID 55897115

IUPAC[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCCC2c2ccc(Br)cc2)C1
InChIInChI=1S/C19H27BrN2O3S/c1-2-13-26(24,25)21-11-3-5-16(14-21)19(23)22-12-4-6-18(22)15-7-9-17(20)10-8-15/h7-10,16,18H,2-6,11-14H2,1H3
InChIKeyAPRMZXWUGLKAMB-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.56
Rot. Bonds5

About [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone

[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone (PubChem CID 55897115) has the molecular formula C19H27BrN2O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
PubChem CID55897115
Molecular FormulaC19H27BrN2O3S
Molecular Weight443.41 g/mol
Exact Mass442.09
IUPAC Name[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCCC2c2ccc(Br)cc2)C1
InChIInChI=1S/C19H27BrN2O3S/c1-2-13-26(24,25)21-11-3-5-16(14-21)19(23)22-12-4-6-18(22)15-7-9-17(20)10-8-15/h7-10,16,18H,2-6,11-14H2,1H3
InChIKeyAPRMZXWUGLKAMB-UHFFFAOYSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-propylsulfonylpiperidin-3-yl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714417
[2-(4-bromophenyl)pyrrolidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 55898010
cyclopropyl-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]methanone
CID 55682841
[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
CID 120740951
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
(1-methylsulfonylpiperidin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764368
2,3-dihydroindol-1-yl-[(3S)-1-propylsulfonylpiperidin-3-yl]methanone
CID 51943375
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119299890
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 84515128
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119299881
[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 55905635
N',N'-diphenyl-1-propylsulfonylpiperidine-3-carbohydrazide
CID 55752735

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone (CID 55897115) is [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone is CCCS(=O)(=O)N1CCCC(C(=O)N2CCCC2c2ccc(Br)cc2)C1.
What is the InChIKey of [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The InChIKey is APRMZXWUGLKAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3S/c1-2-13-26(24,25)21-11-3-5-16(14-21)19(23)22-12-4-6-18(22)15-7-9-17(20)10-8-15/h7-10,16,18H,2-6,11-14H2,1H3.
What are the key properties of [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone has a molecular weight of 443.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 55897115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).