(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone

C20H24N2O5S — CID 660683

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1OC
InChIInChI=1S/C20H24N2O5S/c1-26-18-10-6-9-17(19(18)27-2)20(23)21-11-13-22(14-12-21)28(24,25)15-16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3
InChIKeyQBJIKZDHIZPYNE-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.99
Rot. Bonds6

About (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone (PubChem CID 660683) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone
PubChem CID660683
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1OC
InChIInChI=1S/C20H24N2O5S/c1-26-18-10-6-9-17(19(18)27-2)20(23)21-11-13-22(14-12-21)28(24,25)15-16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3
InChIKeyQBJIKZDHIZPYNE-UHFFFAOYSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dimethoxy-N-(1-(4-fluorobenzyl)piperidin-4-yl)benzamide
CID 134002
1-[4-(2,3-Dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072048
N-(1-Benzylpiperidin-4-yl)-2,3-dimethoxybenzamide
CID 13314232
5-HT4 antagonist 1
CID 9869791
N-[[1-[3-(4-ethylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9870390
N-[[1-[3-(4-propylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9870916
N-[[1-[3-(4-propylpiperidin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9892465
N-[[1-[3-(4-propan-2-ylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9892494
N-[[1-(3-morpholin-4-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9912434
N-[[1-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)propyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9914629
N-[[1-[3-(4-cyclopentylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 9936969
N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 11317280

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone (CID 660683) is (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1OC.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone?
The InChIKey is QBJIKZDHIZPYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-26-18-10-6-9-17(19(18)27-2)20(23)21-11-13-22(14-12-21)28(24,25)15-16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone has a molecular weight of 404.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 660683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).