ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate

C13H17NO4S — CID 3725526

IUPACethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-3-18-13(15)11-8-14(9-11)19(16,17)12-6-4-10(2)5-7-12/h4-7,11H,3,8-9H2,1-2H3
InChIKeyGIGLAPQDMSNSIJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.18
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate

ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate (PubChem CID 3725526) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
PubChem CID3725526
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H17NO4S/c1-3-18-13(15)11-8-14(9-11)19(16,17)12-6-4-10(2)5-7-12/h4-7,11H,3,8-9H2,1-2H3
InChIKeyGIGLAPQDMSNSIJ-UHFFFAOYSA-N
XLogP1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate (CID 3725526) is ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
The InChIKey is GIGLAPQDMSNSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-13(15)11-8-14(9-11)19(16,17)12-6-4-10(2)5-7-12/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 3725526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).