ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate

C14H16ClNO6S — CID 11689078

IUPACethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate
SMILESCCOC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C14H16ClNO6S/c1-4-21-14(18)13(9(2)17)22-10(3)16-23(19,20)12-7-5-11(15)6-8-12/h5-8,13H,4H2,1-3H3/b16-10+
InChIKeyWVTQWRWBUBTNRF-MHWRWJLKSA-N
MW361.80 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate

ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate (PubChem CID 11689078) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate
PubChem CID11689078
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Nameethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate
SMILESCCOC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C14H16ClNO6S/c1-4-21-14(18)13(9(2)17)22-10(3)16-23(19,20)12-7-5-11(15)6-8-12/h5-8,13H,4H2,1-3H3/b16-10+
InChIKeyWVTQWRWBUBTNRF-MHWRWJLKSA-N
XLogP1.98
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate?
The IUPAC name of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate (CID 11689078) is ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate is CCOC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate?
The InChIKey is WVTQWRWBUBTNRF-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c1-4-21-14(18)13(9(2)17)22-10(3)16-23(19,20)12-7-5-11(15)6-8-12/h5-8,13H,4H2,1-3H3/b16-10+.
What are the key properties of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate?
ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate has a molecular weight of 361.80 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxy-3-oxobutanoate is sourced from PubChem (CID 11689078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).