6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol

C22H29N2O3S+ — CID 7911223

IUPAC6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-6-7-17(2)22(12-16)28(26,27)24-10-8-23(9-11-24)15-20-13-18-4-3-5-19(18)14-21(20)25/h6-7,12-14,25H,3-5,8-11,15H2,1-2H3/p+1
InChIKeyVRMXTFLNHKVDGL-UHFFFAOYSA-O
MW401.55 g/mol
LogP1.59
Rot. Bonds4

About 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol

6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol (PubChem CID 7911223) has the molecular formula C22H29N2O3S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
PubChem CID7911223
Molecular FormulaC22H29N2O3S+
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)c1
InChIInChI=1S/C22H28N2O3S/c1-16-6-7-17(2)22(12-16)28(26,27)24-10-8-23(9-11-24)15-20-13-18-4-3-5-19(18)14-21(20)25/h6-7,12-14,25H,3-5,8-11,15H2,1-2H3/p+1
InChIKeyVRMXTFLNHKVDGL-UHFFFAOYSA-O
XLogP1.59
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 9494373
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 8744360

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol (CID 7911223) is 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)c1.
What is the InChIKey of 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is VRMXTFLNHKVDGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O3S/c1-16-6-7-17(2)22(12-16)28(26,27)24-10-8-23(9-11-24)15-20-13-18-4-3-5-19(18)14-21(20)25/h6-7,12-14,25H,3-5,8-11,15H2,1-2H3/p+1.
What are the key properties of 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol?
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 401.55 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 7911223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).