2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid

C17H18N2O5S — CID 2897793

IUPAC2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(OC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-12-3-9-16(10-4-12)25(22,23)19-18-11-14-5-7-15(8-6-14)24-13(2)17(20)21/h3-11,13,19H,1-2H3,(H,20,21)
InChIKeyPEEHNTRLFXRHMA-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.16
Rot. Bonds7

About 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid

2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 2897793) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
PubChem CID2897793
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(OC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c1-12-3-9-16(10-4-12)25(22,23)19-18-11-14-5-7-15(8-6-14)24-13(2)17(20)21/h3-11,13,19H,1-2H3,(H,20,21)
InChIKeyPEEHNTRLFXRHMA-UHFFFAOYSA-N
XLogP2.16
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5439954
4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059
4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
CID 170774931
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293
(2R)-2-(4-chlorophenoxy)-N-[(4-methylphenyl)methylideneamino]propanamide
CID 903054
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
2-[4-(carbamoylsulfamoyl)phenoxy]propanoic acid
CID 12832567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid (CID 2897793) is 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid is Cc1ccc(S(=O)(=O)NN=Cc2ccc(OC(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid?
The InChIKey is PEEHNTRLFXRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12-3-9-16(10-4-12)25(22,23)19-18-11-14-5-7-15(8-6-14)24-13(2)17(20)21/h3-11,13,19H,1-2H3,(H,20,21).
What are the key properties of 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid?
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 2897793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).