ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate

C15H20N2O5S — CID 135031464

IUPACethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
SMILESCCOC(=O)C1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)C[C@H]1C
InChIInChI=1S/C15H20N2O5S/c1-4-22-15(19)14-11(3)9-13(18)17(16-14)23(20,21)12-7-5-10(2)6-8-12/h5-8,11,13,18H,4,9H2,1-3H3/t11-,13?/m1/s1
InChIKeyGIFKNDWKYBPMJM-JTDNENJMSA-N
MW340.40 g/mol
LogP1.26
Rot. Bonds4

About ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate

ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate (PubChem CID 135031464) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
PubChem CID135031464
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nameethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
SMILESCCOC(=O)C1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)C[C@H]1C
InChIInChI=1S/C15H20N2O5S/c1-4-22-15(19)14-11(3)9-13(18)17(16-14)23(20,21)12-7-5-10(2)6-8-12/h5-8,11,13,18H,4,9H2,1-3H3/t11-,13?/m1/s1
InChIKeyGIFKNDWKYBPMJM-JTDNENJMSA-N
XLogP1.26
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate?
The IUPAC name of ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate (CID 135031464) is ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate?
The canonical SMILES for ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate is CCOC(=O)C1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)C[C@H]1C.
What is the InChIKey of ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate?
The InChIKey is GIFKNDWKYBPMJM-JTDNENJMSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-4-22-15(19)14-11(3)9-13(18)17(16-14)23(20,21)12-7-5-10(2)6-8-12/h5-8,11,13,18H,4,9H2,1-3H3/t11-,13?/m1/s1.
What are the key properties of ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate?
ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate is sourced from PubChem (CID 135031464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).