[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C16H15Cl2N3O6S — CID 4969723

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
InChIInChI=1S/C16H15Cl2N3O6S/c1-8-11(17)6-20-15(14(8)18)21-13(22)7-27-16(23)10-5-9(28(19,24)25)3-4-12(10)26-2/h3-6H,7H2,1-2H3,(H2,19,24,25)(H,20,21,22)
InChIKeyVWUFSKQQASRKMZ-UHFFFAOYSA-N
MW448.28 g/mol
LogP2.15
Rot. Bonds6

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 4969723) has the molecular formula C16H15Cl2N3O6S and a molecular weight of 448.28 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID4969723
Molecular FormulaC16H15Cl2N3O6S
Molecular Weight448.28 g/mol
Exact Mass447.01
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
InChIInChI=1S/C16H15Cl2N3O6S/c1-8-11(17)6-20-15(14(8)18)21-13(22)7-27-16(23)10-5-9(28(19,24)25)3-4-12(10)26-2/h3-6H,7H2,1-2H3,(H2,19,24,25)(H,20,21,22)
InChIKeyVWUFSKQQASRKMZ-UHFFFAOYSA-N
XLogP2.15
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 4969723) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is VWUFSKQQASRKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O6S/c1-8-11(17)6-20-15(14(8)18)21-13(22)7-27-16(23)10-5-9(28(19,24)25)3-4-12(10)26-2/h3-6H,7H2,1-2H3,(H2,19,24,25)(H,20,21,22).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 448.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 4969723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).