diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate

C16H21NO6S — CID 102450734

IUPACdiethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO6S/c1-4-22-14(18)16(15(19)23-5-2)10-11-17(16)24(20,21)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyADPNKYKBFNIJEZ-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.25
Rot. Bonds6

About diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate

diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate (PubChem CID 102450734) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate
PubChem CID102450734
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namediethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO6S/c1-4-22-14(18)16(15(19)23-5-2)10-11-17(16)24(20,21)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyADPNKYKBFNIJEZ-UHFFFAOYSA-N
XLogP1.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134919861
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
2-Azetidinecarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-
CID 4187683
Methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 14321658
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
CID 10860575
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
CID 10893030
ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 11337198
methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11558807
methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 11589190
ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11809823

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate (CID 102450734) is diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate?
The InChIKey is ADPNKYKBFNIJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-4-22-14(18)16(15(19)23-5-2)10-11-17(16)24(20,21)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate?
diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate has a molecular weight of 355.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate is sourced from PubChem (CID 102450734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).