[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate

C22H20N2O5S — CID 139237704

IUPAC[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O5S/c1-13-8-10-16(11-9-13)30(26,27)29-19-7-5-4-6-17(19)21-18(12-23)22(24)28-15(3)20(21)14(2)25/h4-11,21H,24H2,1-3H3
InChIKeyHYQGGGHBWWPTCY-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.43
Rot. Bonds5

About [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate

[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 139237704) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID139237704
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O5S/c1-13-8-10-16(11-9-13)30(26,27)29-19-7-5-4-6-17(19)21-18(12-23)22(24)28-15(3)20(21)14(2)25/h4-11,21H,24H2,1-3H3
InChIKeyHYQGGGHBWWPTCY-UHFFFAOYSA-N
XLogP3.43
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-phenyl-4H-pyran-3-carboxylate
CID 139237705
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate (CID 139237704) is [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate is CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is HYQGGGHBWWPTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-8-10-16(11-9-13)30(26,27)29-19-7-5-4-6-17(19)21-18(12-23)22(24)28-15(3)20(21)14(2)25/h4-11,21H,24H2,1-3H3.
What are the key properties of [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate?
[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 424.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139237704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).