1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol

C23H27N2O3S+ — CID 4144611

IUPAC1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc34)CC2)cc1C
InChIInChI=1S/C23H26N2O3S/c1-17-7-9-20(15-18(17)2)29(27,28)25-13-11-24(12-14-25)16-22-21-6-4-3-5-19(21)8-10-23(22)26/h3-10,15,26H,11-14,16H2,1-2H3/p+1
InChIKeyPNNLCCYSGFSAGW-UHFFFAOYSA-O
MW411.55 g/mol
LogP2.25
Rot. Bonds4

About 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol

1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol (PubChem CID 4144611) has the molecular formula C23H27N2O3S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
PubChem CID4144611
Molecular FormulaC23H27N2O3S+
Molecular Weight411.55 g/mol
Exact Mass411.17
IUPAC Name1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc34)CC2)cc1C
InChIInChI=1S/C23H26N2O3S/c1-17-7-9-20(15-18(17)2)29(27,28)25-13-11-24(12-14-25)16-22-21-6-4-3-5-19(21)8-10-23(22)26/h3-10,15,26H,11-14,16H2,1-2H3/p+1
InChIKeyPNNLCCYSGFSAGW-UHFFFAOYSA-O
XLogP2.25
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.25
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-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 7911270
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55666498
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol (CID 4144611) is 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol is Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc34)CC2)cc1C.
What is the InChIKey of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol?
The InChIKey is PNNLCCYSGFSAGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O3S/c1-17-7-9-20(15-18(17)2)29(27,28)25-13-11-24(12-14-25)16-22-21-6-4-3-5-19(21)8-10-23(22)26/h3-10,15,26H,11-14,16H2,1-2H3/p+1.
What are the key properties of 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol?
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol has a molecular weight of 411.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 4144611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).