2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate

C19H21BrN4O4S — CID 3595906

IUPAC2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1ccccc1[O-]
InChIInChI=1S/C19H21BrN4O4S/c20-16-5-7-17(8-6-16)29(27,28)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25/h1-8,13,25H,9-12,14H2,(H,22,26)
InChIKeyQGJUFXJDIFEJMG-UHFFFAOYSA-N
MW481.37 g/mol
LogP-0.44
Rot. Bonds6

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

2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 3595906) has the molecular formula C19H21BrN4O4S and a molecular weight of 481.37 g/mol. Its IUPAC name is 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID3595906
Molecular FormulaC19H21BrN4O4S
Molecular Weight481.37 g/mol
Exact Mass480.05
IUPAC Name2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1ccccc1[O-]
InChIInChI=1S/C19H21BrN4O4S/c20-16-5-7-17(8-6-16)29(27,28)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25/h1-8,13,25H,9-12,14H2,(H,22,26)
InChIKeyQGJUFXJDIFEJMG-UHFFFAOYSA-N
XLogP-0.44
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 5-0.44
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

4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
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
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
1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 4533332
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884439
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3567322

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate (CID 3595906) is 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NN=Cc1ccccc1[O-].
What is the InChIKey of 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is QGJUFXJDIFEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4S/c20-16-5-7-17(8-6-16)29(27,28)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25/h1-8,13,25H,9-12,14H2,(H,22,26).
What are the key properties of 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 481.37 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 3595906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).