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

C24H32N2O5S — CID 18379538

IUPACmethyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate
SMILESCCOc1cncc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)OC)CC3)cc2C)c1
InChIInChI=1S/C24H32N2O5S/c1-6-31-21-14-20(15-25-16-21)22-8-7-19(13-17(22)2)18-9-11-26(12-10-18)32(28,29)24(3,4)23(27)30-5/h7-8,13-16,18H,6,9-12H2,1-5H3
InChIKeyPKKVHEUTNROMJA-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.92
Rot. Bonds7

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

methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate (PubChem CID 18379538) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate
PubChem CID18379538
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Namemethyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate
SMILESCCOc1cncc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)OC)CC3)cc2C)c1
InChIInChI=1S/C24H32N2O5S/c1-6-31-21-14-20(15-25-16-21)22-8-7-19(13-17(22)2)18-9-11-26(12-10-18)32(28,29)24(3,4)23(27)30-5/h7-8,13-16,18H,6,9-12H2,1-5H3
InChIKeyPKKVHEUTNROMJA-UHFFFAOYSA-N
XLogP3.92
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate (CID 18379538) is methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate is CCOc1cncc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)OC)CC3)cc2C)c1.
What is the InChIKey of methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate?
The InChIKey is PKKVHEUTNROMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-6-31-21-14-20(15-25-16-21)22-8-7-19(13-17(22)2)18-9-11-26(12-10-18)32(28,29)24(3,4)23(27)30-5/h7-8,13-16,18H,6,9-12H2,1-5H3.
What are the key properties of methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate?
methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate has a molecular weight of 460.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 18379538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).