2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid

C23H30N2O5S — CID 18379572

IUPAC2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
SMILESCCOc1cncc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)O)CC3)cc2C)c1
InChIInChI=1S/C23H30N2O5S/c1-5-30-20-13-19(14-24-15-20)21-7-6-18(12-16(21)2)17-8-10-25(11-9-17)31(28,29)23(3,4)22(26)27/h6-7,12-15,17H,5,8-11H2,1-4H3,(H,26,27)
InChIKeyTZBRPUIWRMHWFA-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.83
Rot. Bonds7

About 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid

2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid (PubChem CID 18379572) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
PubChem CID18379572
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
SMILESCCOc1cncc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)O)CC3)cc2C)c1
InChIInChI=1S/C23H30N2O5S/c1-5-30-20-13-19(14-24-15-20)21-7-6-18(12-16(21)2)17-8-10-25(11-9-17)31(28,29)23(3,4)22(26)27/h6-7,12-15,17H,5,8-11H2,1-4H3,(H,26,27)
InChIKeyTZBRPUIWRMHWFA-UHFFFAOYSA-N
XLogP3.83
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid (CID 18379572) is 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid is CCOc1cncc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)O)CC3)cc2C)c1.
What is the InChIKey of 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
The InChIKey is TZBRPUIWRMHWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-30-20-13-19(14-24-15-20)21-7-6-18(12-16(21)2)17-8-10-25(11-9-17)31(28,29)23(3,4)22(26)27/h6-7,12-15,17H,5,8-11H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid?
2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid has a molecular weight of 446.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 18379572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).