ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate

C10H15ClN2O4S — CID 170658263

IUPACethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(S(=O)(=O)N(C)C)=CNC1Cl
InChIInChI=1S/C10H15ClN2O4S/c1-4-17-10(14)8-5-7(6-12-9(8)11)18(15,16)13(2)3/h5-6,9,12H,4H2,1-3H3
InChIKeyHMBCRYWKLNJKQY-UHFFFAOYSA-N
MW294.76 g/mol
LogP0.38
Rot. Bonds4

About ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate

ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate (PubChem CID 170658263) has the molecular formula C10H15ClN2O4S and a molecular weight of 294.76 g/mol. Its IUPAC name is ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate
PubChem CID170658263
Molecular FormulaC10H15ClN2O4S
Molecular Weight294.76 g/mol
Exact Mass294.04
IUPAC Nameethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(S(=O)(=O)N(C)C)=CNC1Cl
InChIInChI=1S/C10H15ClN2O4S/c1-4-17-10(14)8-5-7(6-12-9(8)11)18(15,16)13(2)3/h5-6,9,12H,4H2,1-3H3
InChIKeyHMBCRYWKLNJKQY-UHFFFAOYSA-N
XLogP0.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate (CID 170658263) is ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate is CCOC(=O)C1=CC(S(=O)(=O)N(C)C)=CNC1Cl.
What is the InChIKey of ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate?
The InChIKey is HMBCRYWKLNJKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4S/c1-4-17-10(14)8-5-7(6-12-9(8)11)18(15,16)13(2)3/h5-6,9,12H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate?
ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate has a molecular weight of 294.76 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(dimethylsulfamoyl)-1,2-dihydropyridine-3-carboxylate is sourced from PubChem (CID 170658263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).