1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium

C21H27N2O3S+ — CID 9257795

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c24-27(25,21-10-9-18-5-4-6-19(18)17-21)23-13-11-22(12-14-23)15-16-26-20-7-2-1-3-8-20/h1-3,7-10,17H,4-6,11-16H2/p+1
InChIKeyNRRBZAXRRDZABZ-UHFFFAOYSA-O
MW387.53 g/mol
LogP1.14
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium (PubChem CID 9257795) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
PubChem CID9257795
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c24-27(25,21-10-9-18-5-4-6-19(18)17-21)23-13-11-22(12-14-23)15-16-26-20-7-2-1-3-8-20/h1-3,7-10,17H,4-6,11-16H2/p+1
InChIKeyNRRBZAXRRDZABZ-UHFFFAOYSA-O
XLogP1.14
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol
CID 9248114
1-(2,4-difluorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazin-4-ium
CID 7223673
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036436
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
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-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721496

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium (CID 9257795) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium is O=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](CCOc2ccccc2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium?
The InChIKey is NRRBZAXRRDZABZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3S/c24-27(25,21-10-9-18-5-4-6-19(18)17-21)23-13-11-22(12-14-23)15-16-26-20-7-2-1-3-8-20/h1-3,7-10,17H,4-6,11-16H2/p+1.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium has a molecular weight of 387.53 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium is sourced from PubChem (CID 9257795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).