3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid

C12H15N3O5S — CID 174209431

IUPAC3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N/N=C/C2CN(C(=O)O)C2)cc1
InChIInChI=1S/C12H15N3O5S/c1-20-10-2-4-11(5-3-10)21(18,19)14-13-6-9-7-15(8-9)12(16)17/h2-6,9,14H,7-8H2,1H3,(H,16,17)/b13-6+
InChIKeyPUXVINPVZKLJNI-AWNIVKPZSA-N
MW313.34 g/mol
LogP0.57
Rot. Bonds5

About 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid

3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid (PubChem CID 174209431) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid
PubChem CID174209431
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N/N=C/C2CN(C(=O)O)C2)cc1
InChIInChI=1S/C12H15N3O5S/c1-20-10-2-4-11(5-3-10)21(18,19)14-13-6-9-7-15(8-9)12(16)17/h2-6,9,14H,7-8H2,1H3,(H,16,17)/b13-6+
InChIKeyPUXVINPVZKLJNI-AWNIVKPZSA-N
XLogP0.57
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.57
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

(2Z)-2-[(4-methoxyphenyl)sulfonylhydrazinylidene]acetic acid
CID 5373444
3-[(4-methoxyphenyl)sulfonylamino]azetidine-1-carboxamide
CID 146023038
N-[(Z)-2-(dimethylamino)ethylideneamino]-4-methoxybenzenesulfonamide
CID 5477861
4-methoxy-N-[(Z)-thiophen-2-ylmethylideneamino]benzenesulfonamide
CID 5407738
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 90593284
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
4-methoxy-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzenesulfonamide
CID 135506648
4-methoxy-N-(1-methoxyethenyl)benzenesulfonamide
CID 117059157
N'-(4-methoxyphenyl)sulfonyloxamide
CID 68844028
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135647548
3-[(4-methoxyphenyl)sulfonylamino]oxy-3-oxopropanoic acid
CID 150735824
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid (CID 174209431) is 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid is COc1ccc(S(=O)(=O)N/N=C/C2CN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid?
The InChIKey is PUXVINPVZKLJNI-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-20-10-2-4-11(5-3-10)21(18,19)14-13-6-9-7-15(8-9)12(16)17/h2-6,9,14H,7-8H2,1H3,(H,16,17)/b13-6+.
What are the key properties of 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid?
3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(4-methoxyphenyl)sulfonylhydrazinylidene]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 174209431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).