methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate

C16H21NO5S — CID 10860730

IUPACmethyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
SMILESCCOC1CCC=C(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-22-15-7-5-6-14(16(18)21-3)17(15)23(19,20)13-10-8-12(2)9-11-13/h6,8-11,15H,4-5,7H2,1-3H3
InChIKeySAIMFGHKGJQNRU-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate

methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate (PubChem CID 10860730) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
PubChem CID10860730
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
SMILESCCOC1CCC=C(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-4-22-15-7-5-6-14(16(18)21-3)17(15)23(19,20)13-10-8-12(2)9-11-13/h6,8-11,15H,4-5,7H2,1-3H3
InChIKeySAIMFGHKGJQNRU-UHFFFAOYSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]-trimethylstannane
CID 10551253
1-[2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]ethanone
CID 15329485
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 10904713
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate?
The IUPAC name of methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate (CID 10860730) is methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate?
The canonical SMILES for methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate is CCOC1CCC=C(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate?
The InChIKey is SAIMFGHKGJQNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-4-22-15-7-5-6-14(16(18)21-3)17(15)23(19,20)13-10-8-12(2)9-11-13/h6,8-11,15H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate?
methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate is sourced from PubChem (CID 10860730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).