methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate

C20H20N2O5S — CID 654922

IUPACmethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H20N2O5S/c1-26-20(23)15-6-2-5-9-18(15)28(24,25)22-12-10-14(11-13-22)19-21-16-7-3-4-8-17(16)27-19/h2-9,14H,10-13H2,1H3
InChIKeyLUCVQCNFONOMQI-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.18
Rot. Bonds4

About methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 654922) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID654922
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H20N2O5S/c1-26-20(23)15-6-2-5-9-18(15)28(24,25)22-12-10-14(11-13-22)19-21-16-7-3-4-8-17(16)27-19/h2-9,14H,10-13H2,1H3
InChIKeyLUCVQCNFONOMQI-UHFFFAOYSA-N
XLogP3.18
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate (CID 654922) is methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is LUCVQCNFONOMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-26-20(23)15-6-2-5-9-18(15)28(24,25)22-12-10-14(11-13-22)19-21-16-7-3-4-8-17(16)27-19/h2-9,14H,10-13H2,1H3.
What are the key properties of methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 400.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 654922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).