methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

C29H26N4O8S — CID 6115600

IUPACmethyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C29H26N4O8S/c1-39-27-10-6-4-8-24(27)32-42(37,38)28-17-23(33(35)36)15-16-25(28)31-30-18-22-7-3-5-9-26(22)41-19-20-11-13-21(14-12-20)29(34)40-2/h3-18,31-32H,19H2,1-2H3/b30-18-
InChIKeyKLZVVCHZLTXUHE-YKQZZPSBSA-N
MW590.61 g/mol
LogP5.22
Rot. Bonds12

About methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 6115600) has the molecular formula C29H26N4O8S and a molecular weight of 590.61 g/mol. Its IUPAC name is methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID6115600
Molecular FormulaC29H26N4O8S
Molecular Weight590.61 g/mol
Exact Mass590.15
IUPAC Namemethyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C29H26N4O8S/c1-39-27-10-6-4-8-24(27)32-42(37,38)28-17-23(33(35)36)15-16-25(28)31-30-18-22-7-3-5-9-26(22)41-19-20-11-13-21(14-12-20)29(34)40-2/h3-18,31-32H,19H2,1-2H3/b30-18-
InChIKeyKLZVVCHZLTXUHE-YKQZZPSBSA-N
XLogP5.22
TPSA158.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

N-(2-methoxyphenyl)-5-nitro-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 3373786
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6283371
2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
N-(2-methoxyphenyl)-5-nitro-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6044101
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098
N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42995019
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
4-[(2Z)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoate
CID 8893950
2-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3338103
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 6115600) is methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is KLZVVCHZLTXUHE-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H26N4O8S/c1-39-27-10-6-4-8-24(27)32-42(37,38)28-17-23(33(35)36)15-16-25(28)31-30-18-22-7-3-5-9-26(22)41-19-20-11-13-21(14-12-20)29(34)40-2/h3-18,31-32H,19H2,1-2H3/b30-18-.
What are the key properties of methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 590.61 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6115600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).