2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C20H23N3O6S — CID 6900346

IUPAC2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1
InChIInChI=1S/C20H23N3O6S/c1-3-23(4-2)30(27,28)17-10-7-9-15(12-17)20(26)22-21-13-16-8-5-6-11-18(16)29-14-19(24)25/h5-13H,3-4,14H2,1-2H3,(H,22,26)(H,24,25)/b21-13+
InChIKeyUCCQGOPLWJDFNT-FYJGNVAPSA-N
MW433.49 g/mol
LogP1.94
Rot. Bonds10

About 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6900346) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6900346
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1
InChIInChI=1S/C20H23N3O6S/c1-3-23(4-2)30(27,28)17-10-7-9-15(12-17)20(26)22-21-13-16-8-5-6-11-18(16)29-14-19(24)25/h5-13H,3-4,14H2,1-2H3,(H,22,26)(H,24,25)/b21-13+
InChIKeyUCCQGOPLWJDFNT-FYJGNVAPSA-N
XLogP1.94
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.94
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

N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2340624
{2-[(Z)-{2-[(4-fluorophenyl)carbonyl]hydrazinylidene}methyl]phenoxy}acetic acid
CID 6904640
3-(diethylsulfamoyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]benzamide
CID 6900511
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 16555854
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2517333
2-[2-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6900333
2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6900344
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 6900516
3-(diethylsulfamoyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6900560
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24686712
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145973290
2-[4-[(E)-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6893281

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6900346) is 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is UCCQGOPLWJDFNT-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-3-23(4-2)30(27,28)17-10-7-9-15(12-17)20(26)22-21-13-16-8-5-6-11-18(16)29-14-19(24)25/h5-13H,3-4,14H2,1-2H3,(H,22,26)(H,24,25)/b21-13+.
What are the key properties of 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 433.49 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[3-(diethylsulfamoyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6900346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).