methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H17NO4S — CID 12988967

IUPACmethyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)15-8-6-11(7-9-15)12-4-3-5-13(10-12)20(2,17)18/h3-6,10H,7-9H2,1-2H3
InChIKeyCGXPEKWPWOSYPQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.95
Rot. Bonds2

About methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 12988967) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID12988967
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)15-8-6-11(7-9-15)12-4-3-5-13(10-12)20(2,17)18/h3-6,10H,7-9H2,1-2H3
InChIKeyCGXPEKWPWOSYPQ-UHFFFAOYSA-N
XLogP1.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate 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 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 12988967) is methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CGXPEKWPWOSYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-14(16)15-8-6-11(7-9-15)12-4-3-5-13(10-12)20(2,17)18/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 12988967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).