2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C25H25N3O7S — CID 126373097

IUPAC2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C25H25N3O7S/c1-34-20-12-13-22(35-2)23(14-20)36(32,33)28(16-18-8-4-3-5-9-18)17-24(29)27-26-15-19-10-6-7-11-21(19)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31)/b26-15+
InChIKeyWNJBNHSBEBEDOV-CVKSISIWSA-N
MW511.56 g/mol
LogP2.74
Rot. Bonds11

About 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 126373097) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID126373097
Molecular FormulaC25H25N3O7S
Molecular Weight511.56 g/mol
Exact Mass511.14
IUPAC Name2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C25H25N3O7S/c1-34-20-12-13-22(35-2)23(14-20)36(32,33)28(16-18-8-4-3-5-9-18)17-24(29)27-26-15-19-10-6-7-11-21(19)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31)/b26-15+
InChIKeyWNJBNHSBEBEDOV-CVKSISIWSA-N
XLogP2.74
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.74
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-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3985642
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4563517
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126372784
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372209
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126376173
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6154833
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-butan-2-ylacetamide
CID 4693114
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 126017078
N-[(2-chlorophenyl)methylideneamino]-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 4261913
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 126373097) is 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is WNJBNHSBEBEDOV-CVKSISIWSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-34-20-12-13-22(35-2)23(14-20)36(32,33)28(16-18-8-4-3-5-9-18)17-24(29)27-26-15-19-10-6-7-11-21(19)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31)/b26-15+.
What are the key properties of 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 511.56 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 126373097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).