2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

C22H28N2O6S — CID 34235023

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-30-18-6-8-19(9-7-18)31(26,27)24-13-11-23(12-14-24)22(25)16-17-5-10-20(28-2)21(15-17)29-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyUOQKPCVBHJCCMJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.18
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 34235023) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID34235023
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C22H28N2O6S/c1-4-30-18-6-8-19(9-7-18)31(26,27)24-13-11-23(12-14-24)22(25)16-17-5-10-20(28-2)21(15-17)29-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyUOQKPCVBHJCCMJ-UHFFFAOYSA-N
XLogP2.18
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 26559302
(2,6-dimethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567799
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55445592
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854604
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 34235023) is 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is UOQKPCVBHJCCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-30-18-6-8-19(9-7-18)31(26,27)24-13-11-23(12-14-24)22(25)16-17-5-10-20(28-2)21(15-17)29-3/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 448.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 34235023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).