methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate

C18H20N2O4S — CID 171145887

IUPACmethyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
SMILESCOC(=O)C(=CNc1cccc(C)n1)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H20N2O4S/c1-12-8-9-15(13(2)10-12)25(22,23)16(18(21)24-4)11-19-17-7-5-6-14(3)20-17/h5-11H,1-4H3,(H,19,20)
InChIKeyHJOQUFJJPRXJBP-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate

methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate (PubChem CID 171145887) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
PubChem CID171145887
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
SMILESCOC(=O)C(=CNc1cccc(C)n1)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H20N2O4S/c1-12-8-9-15(13(2)10-12)25(22,23)16(18(21)24-4)11-19-17-7-5-6-14(3)20-17/h5-11H,1-4H3,(H,19,20)
InChIKeyHJOQUFJJPRXJBP-UHFFFAOYSA-N
XLogP2.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate (CID 171145887) is methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate is COC(=O)C(=CNc1cccc(C)n1)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
The InChIKey is HJOQUFJJPRXJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-8-9-15(13(2)10-12)25(22,23)16(18(21)24-4)11-19-17-7-5-6-14(3)20-17/h5-11H,1-4H3,(H,19,20).
What are the key properties of methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate?
methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate has a molecular weight of 360.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate is sourced from PubChem (CID 171145887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).