methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate

C18H19NO6S — CID 165386651

IUPACmethyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(C2(C)CC2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO6S/c1-12-4-6-13(7-5-12)26(22,23)25-15-10-16(20)19(18(2)8-9-18)11-14(15)17(21)24-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBKWBZXXGMBEMEC-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.22
Rot. Bonds5

About methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate

methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate (PubChem CID 165386651) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate
PubChem CID165386651
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namemethyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(C2(C)CC2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO6S/c1-12-4-6-13(7-5-12)26(22,23)25-15-10-16(20)19(18(2)8-9-18)11-14(15)17(21)24-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBKWBZXXGMBEMEC-UHFFFAOYSA-N
XLogP2.22
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate 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

methyl 1-(4-methyloxan-4-yl)-4-(2-methylphenoxy)-6-oxopyridine-3-carboxylate
CID 170428471
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
methyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxo-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 169321490
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7316414
ethane;methyl 4-amino-5-methyl-1-(1-methylcyclopropyl)-6-oxopyridine-3-carboxylate
CID 164917348
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
methanol;(4-methyl-1-bicyclo[2.2.2]octanyl) 4-methylbenzenesulfonate
CID 21392681
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2785868

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate (CID 165386651) is methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate is COC(=O)c1cn(C2(C)CC2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate?
The InChIKey is BKWBZXXGMBEMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12-4-6-13(7-5-12)26(22,23)25-15-10-16(20)19(18(2)8-9-18)11-14(15)17(21)24-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate?
methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 165386651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).