[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone

C20H31N3O4S — CID 55431186

IUPAC[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-3-15-28(25,26)23-10-4-5-19(23)20(24)22-13-11-21(12-14-22)16-17-6-8-18(27-2)9-7-17/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyFFKSFVASZVQAHF-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.54
Rot. Bonds7

About [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone (PubChem CID 55431186) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
PubChem CID55431186
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-3-15-28(25,26)23-10-4-5-19(23)20(24)22-13-11-21(12-14-22)16-17-6-8-18(27-2)9-7-17/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyFFKSFVASZVQAHF-UHFFFAOYSA-N
XLogP1.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 46510274
(4-methoxyphenyl)-[1-(1-propylsulfonylpiperidine-2-carbonyl)piperidin-4-yl]methanone
CID 55996730
[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 31475492
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477323
[4-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-[(2R)-1-propylsulfonylpyrrolidin-2-yl]methanone
CID 97254710
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
(2R)-N-hydroxy-1-[2-(4-methoxyphenyl)ethylsulfonyl]pyrrolidine-2-carboxamide
CID 71816508
N,N-diethyl-2-[4-(1-propylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55447192
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone (CID 55431186) is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone is CCCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
The InChIKey is FFKSFVASZVQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-15-28(25,26)23-10-4-5-19(23)20(24)22-13-11-21(12-14-22)16-17-6-8-18(27-2)9-7-17/h6-9,19H,3-5,10-16H2,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone?
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone has a molecular weight of 409.55 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 55431186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).