2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C25H25N3O6S — CID 3985642

IUPAC2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)NN=Cc1ccccc1C(=O)O)Cc1ccccc1
InChIInChI=1S/C25H25N3O6S/c1-18-12-13-22(34-2)23(14-18)35(32,33)28(16-19-8-4-3-5-9-19)17-24(29)27-26-15-20-10-6-7-11-21(20)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyJQAXHHLLZAKKRS-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.04
Rot. Bonds10

About 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 3985642) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID3985642
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)NN=Cc1ccccc1C(=O)O)Cc1ccccc1
InChIInChI=1S/C25H25N3O6S/c1-18-12-13-22(34-2)23(14-18)35(32,33)28(16-19-8-4-3-5-9-19)17-24(29)27-26-15-20-10-6-7-11-21(20)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyJQAXHHLLZAKKRS-UHFFFAOYSA-N
XLogP3.04
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126373097
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126376173
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126372784
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 124550664
2-[(Z)-[[2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6154833
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126372602
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(4-methylphenyl)acetamide
CID 3898762
N-benzyl-N-(2-hydrazinyl-2-oxoethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 3496872
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 5031717
2-[(Z)-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126064572

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 3985642) is 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NN=Cc1ccccc1C(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is JQAXHHLLZAKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-18-12-13-22(34-2)23(14-18)35(32,33)28(16-19-8-4-3-5-9-19)17-24(29)27-26-15-20-10-6-7-11-21(20)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 495.56 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 3985642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).