2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C22H26N4O6S — CID 6140963

IUPAC2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccc3OCC(=O)O)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-17-6-8-19(9-7-17)33(30,31)26-12-10-25(11-13-26)15-21(27)24-23-14-18-4-2-3-5-20(18)32-16-22(28)29/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)(H,28,29)/b23-14-
InChIKeyQBOYCJSKLKLXEN-UCQKPKSFSA-N
MW474.54 g/mol
LogP0.92
Rot. Bonds9

About 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6140963) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6140963
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccc3OCC(=O)O)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-17-6-8-19(9-7-17)33(30,31)26-12-10-25(11-13-26)15-21(27)24-23-14-18-4-2-3-5-20(18)32-16-22(28)29/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)(H,28,29)/b23-14-
InChIKeyQBOYCJSKLKLXEN-UCQKPKSFSA-N
XLogP0.92
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1185540
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 3643397
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3399338
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6110062
2-[2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 805205
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1039252
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6184101
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135641651
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
2-[2-[(E)-[[2-(3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6910990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6140963) is 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccccc3OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is QBOYCJSKLKLXEN-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-17-6-8-19(9-7-17)33(30,31)26-12-10-25(11-13-26)15-21(27)24-23-14-18-4-2-3-5-20(18)32-16-22(28)29/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)(H,28,29)/b23-14-.
What are the key properties of 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 474.54 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6140963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).