1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium

C22H29N2O4S+ — CID 9257787

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
SMILESCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-27-20-6-8-21(9-7-20)28-16-15-23-11-13-24(14-12-23)29(25,26)22-10-5-18-3-2-4-19(18)17-22/h5-10,17H,2-4,11-16H2,1H3/p+1
InChIKeyZTCCDIURTVQAOW-UHFFFAOYSA-O
MW417.55 g/mol
LogP1.15
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium (PubChem CID 9257787) has the molecular formula C22H29N2O4S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
PubChem CID9257787
Molecular FormulaC22H29N2O4S+
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
SMILESCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-27-20-6-8-21(9-7-20)28-16-15-23-11-13-24(14-12-23)29(25,26)22-10-5-18-3-2-4-19(18)17-22/h5-10,17H,2-4,11-16H2,1H3/p+1
InChIKeyZTCCDIURTVQAOW-UHFFFAOYSA-O
XLogP1.15
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
CID 9257795
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-(4-fluorophenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium
CID 8746986
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium
CID 8693896
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium (CID 9257787) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium is COc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium?
The InChIKey is ZTCCDIURTVQAOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4S/c1-27-20-6-8-21(9-7-20)28-16-15-23-11-13-24(14-12-23)29(25,26)22-10-5-18-3-2-4-19(18)17-22/h5-10,17H,2-4,11-16H2,1H3/p+1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium has a molecular weight of 417.55 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium is sourced from PubChem (CID 9257787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).