ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate

C19H23NO4S — CID 170986767

IUPACethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
SMILESCCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1)S(C)(=O)=O
InChIInChI=1S/C19H23NO4S/c1-4-24-18(21)19(2,25(3,22)23)13-12-15-10-11-17(20-14-15)16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3
InChIKeyGFOOVHCVHWPKAZ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.05
Rot. Bonds7

About ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate

ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate (PubChem CID 170986767) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
PubChem CID170986767
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
SMILESCCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1)S(C)(=O)=O
InChIInChI=1S/C19H23NO4S/c1-4-24-18(21)19(2,25(3,22)23)13-12-15-10-11-17(20-14-15)16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3
InChIKeyGFOOVHCVHWPKAZ-UHFFFAOYSA-N
XLogP3.05
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 170987161
ethyl 2-[4-[5-(2-aminoethyl)-2-pyridinyl]phenoxy]-2-methylpropanoate
CID 58148701
diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate
CID 21413242
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 159971603
benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
CID 67248879
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
CID 152718785
5-ethyl-2-phenylpyridine;iridium(3+);tris(trifluoromethanesulfonate)
CID 159639576
N-[(6-phenyl-3-pyridinyl)methyl]acetamide
CID 143102890
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate?
The IUPAC name of ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate (CID 170986767) is ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate.
What is the SMILES notation for ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate?
The canonical SMILES for ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate is CCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate?
The InChIKey is GFOOVHCVHWPKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-24-18(21)19(2,25(3,22)23)13-12-15-10-11-17(20-14-15)16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate?
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate has a molecular weight of 361.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate is sourced from PubChem (CID 170986767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).