2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone

C18H23N2O6S+ — CID 6963914

IUPAC2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC(=O)c3ccco3)CC2)c1
InChIInChI=1S/C18H22N2O6S/c1-24-14-5-6-17(25-2)18(12-14)27(22,23)20-9-7-19(8-10-20)13-15(21)16-4-3-11-26-16/h3-6,11-12H,7-10,13H2,1-2H3/p+1
InChIKeyVYCKMDTYIOFHBP-UHFFFAOYSA-O
MW395.46 g/mol
LogP0.07
Rot. Bonds7

About 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone

2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone (PubChem CID 6963914) has the molecular formula C18H23N2O6S+ and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
PubChem CID6963914
Molecular FormulaC18H23N2O6S+
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC(=O)c3ccco3)CC2)c1
InChIInChI=1S/C18H22N2O6S/c1-24-14-5-6-17(25-2)18(12-14)27(22,23)20-9-7-19(8-10-20)13-15(21)16-4-3-11-26-16/h3-6,11-12H,7-10,13H2,1-2H3/p+1
InChIKeyVYCKMDTYIOFHBP-UHFFFAOYSA-O
XLogP0.07
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8804057
N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843458
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
N-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 7399457
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
(2R)-N-cyclopropyl-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8804115
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone (CID 6963914) is 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone is COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC(=O)c3ccco3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone?
The InChIKey is VYCKMDTYIOFHBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O6S/c1-24-14-5-6-17(25-2)18(12-14)27(22,23)20-9-7-19(8-10-20)13-15(21)16-4-3-11-26-16/h3-6,11-12H,7-10,13H2,1-2H3/p+1.
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone?
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone has a molecular weight of 395.46 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone is sourced from PubChem (CID 6963914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).