ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate

C17H17ClN2O5S — CID 59406536

IUPACethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H17ClN2O5S/c1-3-25-17(22)15-9-12(18)8-14(20-15)16(21)19-10-11-4-6-13(7-5-11)26(2,23)24/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyMGSJHZOYQUUVDT-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.25
Rot. Bonds6

About ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate

ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 59406536) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate
PubChem CID59406536
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Nameethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H17ClN2O5S/c1-3-25-17(22)15-9-12(18)8-14(20-15)16(21)19-10-11-4-6-13(7-5-11)26(2,23)24/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyMGSJHZOYQUUVDT-UHFFFAOYSA-N
XLogP2.25
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate (CID 59406536) is ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate is CCOC(=O)c1cc(Cl)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is MGSJHZOYQUUVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-3-25-17(22)15-9-12(18)8-14(20-15)16(21)19-10-11-4-6-13(7-5-11)26(2,23)24/h4-9H,3,10H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate?
ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-[(4-methylsulfonylphenyl)methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 59406536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).