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

C20H23BrN4O4S — CID 3899122

IUPAC4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NN=Cc3cc(Br)ccc3[O-])CC2)cc1
InChIInChI=1S/C20H23BrN4O4S/c1-15-2-5-18(6-3-15)30(28,29)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(21)4-7-19(16)26/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)
InChIKeyLFNWVKTYRXPYQA-UHFFFAOYSA-N
MW495.40 g/mol
LogP-0.13
Rot. Bonds6

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

4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 3899122) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID3899122
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NN=Cc3cc(Br)ccc3[O-])CC2)cc1
InChIInChI=1S/C20H23BrN4O4S/c1-15-2-5-18(6-3-15)30(28,29)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(21)4-7-19(16)26/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)
InChIKeyLFNWVKTYRXPYQA-UHFFFAOYSA-N
XLogP-0.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 5-0.13
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

2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 4533332
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
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
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)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
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-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate (CID 3899122) is 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NN=Cc3cc(Br)ccc3[O-])CC2)cc1.
What is the InChIKey of 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is LFNWVKTYRXPYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c1-15-2-5-18(6-3-15)30(28,29)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(21)4-7-19(16)26/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27).
What are the key properties of 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate?
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 495.40 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 3899122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).