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

C23H23BrN4O4S — CID 6044728

IUPAC1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1c([O-])ccc2ccccc12
InChIInChI=1S/C23H23BrN4O4S/c24-18-6-8-19(9-7-18)33(31,32)28-13-11-27(12-14-28)16-23(30)26-25-15-21-20-4-2-1-3-17(20)5-10-22(21)29/h1-10,15,29H,11-14,16H2,(H,26,30)/b25-15-
InChIKeyCYCIMHJJVZBVBX-MYYYXRDXSA-N
MW531.43 g/mol
LogP0.72
Rot. Bonds6

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

1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate (PubChem CID 6044728) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate.

Molecular Properties

Compound Name1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
PubChem CID6044728
Molecular FormulaC23H23BrN4O4S
Molecular Weight531.43 g/mol
Exact Mass530.06
IUPAC Name1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1c([O-])ccc2ccccc12
InChIInChI=1S/C23H23BrN4O4S/c24-18-6-8-19(9-7-18)33(31,32)28-13-11-27(12-14-28)16-23(30)26-25-15-21-20-4-2-1-3-17(20)5-10-22(21)29/h1-10,15,29H,11-14,16H2,(H,26,30)/b25-15-
InChIKeyCYCIMHJJVZBVBX-MYYYXRDXSA-N
XLogP0.72
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 50.72
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-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 4533332
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6884965
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
CID 3409636
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6878998
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884439
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6110062
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
The IUPAC name of 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate (CID 6044728) is 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate.
What is the SMILES notation for 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
The canonical SMILES for 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1c([O-])ccc2ccccc12.
What is the InChIKey of 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
The InChIKey is CYCIMHJJVZBVBX-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c24-18-6-8-19(9-7-18)33(31,32)28-13-11-27(12-14-28)16-23(30)26-25-15-21-20-4-2-1-3-17(20)5-10-22(21)29/h1-10,15,29H,11-14,16H2,(H,26,30)/b25-15-.
What are the key properties of 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate?
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate has a molecular weight of 531.43 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate is sourced from PubChem (CID 6044728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).