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

C22H24N3O2S+ — CID 9172486

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2ccc3ccccc3[nH+]2)CC1
InChIInChI=1S/C22H23N3O2S/c26-28(27,20-10-8-17-5-3-6-19(17)16-20)25-14-12-24(13-15-25)22-11-9-18-4-1-2-7-21(18)23-22/h1-2,4,7-11,16H,3,5-6,12-15H2/p+1
InChIKeyXCXZTPSCFZUHDT-UHFFFAOYSA-O
MW394.52 g/mol
LogP2.65
Rot. Bonds3

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

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium (PubChem CID 9172486) has the molecular formula C22H24N3O2S+ and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
PubChem CID9172486
Molecular FormulaC22H24N3O2S+
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2ccc3ccccc3[nH+]2)CC1
InChIInChI=1S/C22H23N3O2S/c26-28(27,20-10-8-17-5-3-6-19(17)16-20)25-14-12-24(13-15-25)22-11-9-18-4-1-2-7-21(18)23-22/h1-2,4,7-11,16H,3,5-6,12-15H2/p+1
InChIKeyXCXZTPSCFZUHDT-UHFFFAOYSA-O
XLogP2.65
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 9196056
2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
CID 9108517
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423400
1-benzofuran-2-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641275
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 36723855
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721496
4-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-7-amine
CID 133407726
1-(3-chloro-4-pyridinyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 133358239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium (CID 9172486) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium is O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2ccc3ccccc3[nH+]2)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
The InChIKey is XCXZTPSCFZUHDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O2S/c26-28(27,20-10-8-17-5-3-6-19(17)16-20)25-14-12-24(13-15-25)22-11-9-18-4-1-2-7-21(18)23-22/h1-2,4,7-11,16H,3,5-6,12-15H2/p+1.
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium has a molecular weight of 394.52 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium is sourced from PubChem (CID 9172486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).