1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium

C20H26FN2O5S+ — CID 9435660

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H25FN2O5S/c1-26-19-8-7-18(15-20(19)27-2)29(24,25)23-11-9-22(10-12-23)13-14-28-17-5-3-16(21)4-6-17/h3-8,15H,9-14H2,1-2H3/p+1
InChIKeyPNRANVVKHCVSAT-UHFFFAOYSA-O
MW425.50 g/mol
LogP0.81
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium

1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium (PubChem CID 9435660) has the molecular formula C20H26FN2O5S+ and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
PubChem CID9435660
Molecular FormulaC20H26FN2O5S+
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H25FN2O5S/c1-26-19-8-7-18(15-20(19)27-2)29(24,25)23-11-9-22(10-12-23)13-14-28-17-5-3-16(21)4-6-17/h3-8,15H,9-14H2,1-2H3/p+1
InChIKeyPNRANVVKHCVSAT-UHFFFAOYSA-O
XLogP0.81
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium
CID 8746986
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 9257787
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
N-[2-(4-fluorophenoxy)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 30365751
1-(2,4-difluorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazin-4-ium
CID 7223673
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7112025
3-(4-fluorophenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 30841810

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium (CID 9435660) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium is COc1ccc(S(=O)(=O)N2CC[NH+](CCOc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium?
The InChIKey is PNRANVVKHCVSAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25FN2O5S/c1-26-19-8-7-18(15-20(19)27-2)29(24,25)23-11-9-22(10-12-23)13-14-28-17-5-3-16(21)4-6-17/h3-8,15H,9-14H2,1-2H3/p+1.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium?
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium has a molecular weight of 425.50 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium is sourced from PubChem (CID 9435660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).