phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate

C26H28N2O6S — CID 90939000

IUPACphenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
SMILESCCCCOc1ccc(S(=O)(=O)Oc2ccccc2)c(C=NNC(=O)Cc2cccc(OC)c2)c1
InChIInChI=1S/C26H28N2O6S/c1-3-4-15-33-24-13-14-25(35(30,31)34-22-10-6-5-7-11-22)21(18-24)19-27-28-26(29)17-20-9-8-12-23(16-20)32-2/h5-14,16,18-19H,3-4,15,17H2,1-2H3,(H,28,29)
InChIKeyBDGXKGJQIOVMKC-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.33
Rot. Bonds12

About phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate

phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate (PubChem CID 90939000) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
PubChem CID90939000
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Namephenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
SMILESCCCCOc1ccc(S(=O)(=O)Oc2ccccc2)c(C=NNC(=O)Cc2cccc(OC)c2)c1
InChIInChI=1S/C26H28N2O6S/c1-3-4-15-33-24-13-14-25(35(30,31)34-22-10-6-5-7-11-22)21(18-24)19-27-28-26(29)17-20-9-8-12-23(16-20)32-2/h5-14,16,18-19H,3-4,15,17H2,1-2H3,(H,28,29)
InChIKeyBDGXKGJQIOVMKC-UHFFFAOYSA-N
XLogP4.33
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 22185677
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
phenyl 2-[(E)-[[2-(2,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 87983423
phenyl 2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]-4-(trifluoromethyl)benzenesulfonate
CID 91478905
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
phenyl 4-(trifluoromethyl)-2-[[[2-(3,4,5-trimethoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90984017
pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 87982520
N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 136618840
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 135538036
N-[[2-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]benzamide
CID 3660325
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794

Frequently Asked Questions

What is the IUPAC name of phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
The IUPAC name of phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate (CID 90939000) is phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate.
What is the SMILES notation for phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
The canonical SMILES for phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate is CCCCOc1ccc(S(=O)(=O)Oc2ccccc2)c(C=NNC(=O)Cc2cccc(OC)c2)c1.
What is the InChIKey of phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
The InChIKey is BDGXKGJQIOVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-3-4-15-33-24-13-14-25(35(30,31)34-22-10-6-5-7-11-22)21(18-24)19-27-28-26(29)17-20-9-8-12-23(16-20)32-2/h5-14,16,18-19H,3-4,15,17H2,1-2H3,(H,28,29).
What are the key properties of phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate?
phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate has a molecular weight of 496.59 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate is sourced from PubChem (CID 90939000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).