methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate

C18H23N3O5S — CID 166248648

IUPACmethyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(OC)cc1S(=O)(=O)N1CCC(c2cnn(C)c2)CC1
InChIInChI=1S/C18H23N3O5S/c1-20-12-14(11-19-20)13-6-8-21(9-7-13)27(23,24)17-10-15(25-2)4-5-16(17)18(22)26-3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyGWTVZQLHYZBXIB-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.78
Rot. Bonds5

About methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate

methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 166248648) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID166248648
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namemethyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(OC)cc1S(=O)(=O)N1CCC(c2cnn(C)c2)CC1
InChIInChI=1S/C18H23N3O5S/c1-20-12-14(11-19-20)13-6-8-21(9-7-13)27(23,24)17-10-15(25-2)4-5-16(17)18(22)26-3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyGWTVZQLHYZBXIB-UHFFFAOYSA-N
XLogP1.78
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate (CID 166248648) is methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(OC)cc1S(=O)(=O)N1CCC(c2cnn(C)c2)CC1.
What is the InChIKey of methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is GWTVZQLHYZBXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-20-12-14(11-19-20)13-6-8-21(9-7-13)27(23,24)17-10-15(25-2)4-5-16(17)18(22)26-3/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate?
methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 393.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 166248648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).