propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate

C20H24N2O6S — CID 59256675

IUPACpropan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)CN(Cc1ccc(C)nc1C(=O)OC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O6S/c1-14(2)28-20(24)19-16(11-10-15(3)21-19)12-22(13-18(23)27-4)29(25,26)17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3
InChIKeyBRYQLSRUNOSWQZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.32
Rot. Bonds8

About propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate

propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate (PubChem CID 59256675) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate
PubChem CID59256675
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namepropan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate
SMILESCOC(=O)CN(Cc1ccc(C)nc1C(=O)OC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O6S/c1-14(2)28-20(24)19-16(11-10-15(3)21-19)12-22(13-18(23)27-4)29(25,26)17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3
InChIKeyBRYQLSRUNOSWQZ-UHFFFAOYSA-N
XLogP2.32
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate (CID 59256675) is propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate is COC(=O)CN(Cc1ccc(C)nc1C(=O)OC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate?
The InChIKey is BRYQLSRUNOSWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14(2)28-20(24)19-16(11-10-15(3)21-19)12-22(13-18(23)27-4)29(25,26)17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3.
What are the key properties of propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate?
propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[benzenesulfonyl-(2-methoxy-2-oxoethyl)amino]methyl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 59256675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).