1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate

C24H26N4O4S — CID 4533332

IUPAC1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NN=Cc3c([O-])ccc4ccccc34)CC2)cc1
InChIInChI=1S/C24H26N4O4S/c1-18-6-9-20(10-7-18)33(31,32)28-14-12-27(13-15-28)17-24(30)26-25-16-22-21-5-3-2-4-19(21)8-11-23(22)29/h2-11,16,29H,12-15,17H2,1H3,(H,26,30)
InChIKeyLPMBVSAWHOQGPB-UHFFFAOYSA-N
MW466.56 g/mol
LogP0.26
Rot. Bonds6

About 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate

1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate (PubChem CID 4533332) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate.

Molecular Properties

Compound Name1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
PubChem CID4533332
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NN=Cc3c([O-])ccc4ccccc34)CC2)cc1
InChIInChI=1S/C24H26N4O4S/c1-18-6-9-20(10-7-18)33(31,32)28-14-12-27(13-15-28)17-24(30)26-25-16-22-21-5-3-2-4-19(21)8-11-23(22)29/h2-11,16,29H,12-15,17H2,1H3,(H,26,30)
InChIKeyLPMBVSAWHOQGPB-UHFFFAOYSA-N
XLogP0.26
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6110062
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 136863496
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
N-[(3-chlorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742949
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6878998
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6884965

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
The IUPAC name of 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate (CID 4533332) is 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate.
What is the SMILES notation for 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
The canonical SMILES for 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NN=Cc3c([O-])ccc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
The InChIKey is LPMBVSAWHOQGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-18-6-9-20(10-7-18)33(31,32)28-14-12-27(13-15-28)17-24(30)26-25-16-22-21-5-3-2-4-19(21)8-11-23(22)29/h2-11,16,29H,12-15,17H2,1H3,(H,26,30).
What are the key properties of 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate has a molecular weight of 466.56 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate is sourced from PubChem (CID 4533332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).