methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate

C20H22N4O6S — CID 92513082

IUPACmethyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C20H22N4O6S/c1-14(25)22-17-8-10-18(11-9-17)31(28,29)24(2)13-19(26)23-21-12-15-4-6-16(7-5-15)20(27)30-3/h4-12H,13H2,1-3H3,(H,22,25)(H,23,26)/b21-12-
InChIKeyBLYMFABVTQDULR-MTJSOVHGSA-N
MW446.49 g/mol
LogP1.20
Rot. Bonds8

About methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 92513082) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID92513082
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Namemethyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C20H22N4O6S/c1-14(25)22-17-8-10-18(11-9-17)31(28,29)24(2)13-19(26)23-21-12-15-4-6-16(7-5-15)20(27)30-3/h4-12H,13H2,1-3H3,(H,22,25)(H,23,26)/b21-12-
InChIKeyBLYMFABVTQDULR-MTJSOVHGSA-N
XLogP1.20
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.20
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-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136793444
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135679438
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92513080
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92511275
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 92513101
N-(benzylideneamino)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3423617
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136918340
2-[benzenesulfonyl(methyl)amino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135965808
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
N-[(4-acetamidophenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4000215
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 84932337
methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate (CID 92513082) is methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is BLYMFABVTQDULR-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-14(25)22-17-8-10-18(11-9-17)31(28,29)24(2)13-19(26)23-21-12-15-4-6-16(7-5-15)20(27)30-3/h4-12H,13H2,1-3H3,(H,22,25)(H,23,26)/b21-12-.
What are the key properties of methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 446.49 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 92513082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).