methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate

C18H24N4O4S — CID 91651763

IUPACmethyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC1CCN(c2cc(C)[nH]n2)CC1
InChIInChI=1S/C18H24N4O4S/c1-13-11-17(20-19-13)22-9-7-15(8-10-22)21-27(24,25)12-14-5-3-4-6-16(14)18(23)26-2/h3-6,11,15,21H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyZXURHLDCOTYSCZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.59
Rot. Bonds6

About methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate

methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate (PubChem CID 91651763) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate
PubChem CID91651763
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC1CCN(c2cc(C)[nH]n2)CC1
InChIInChI=1S/C18H24N4O4S/c1-13-11-17(20-19-13)22-9-7-15(8-10-22)21-27(24,25)12-14-5-3-4-6-16(14)18(23)26-2/h3-6,11,15,21H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyZXURHLDCOTYSCZ-UHFFFAOYSA-N
XLogP1.59
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate (CID 91651763) is methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)NC1CCN(c2cc(C)[nH]n2)CC1.
What is the InChIKey of methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate?
The InChIKey is ZXURHLDCOTYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-13-11-17(20-19-13)22-9-7-15(8-10-22)21-27(24,25)12-14-5-3-4-6-16(14)18(23)26-2/h3-6,11,15,21H,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate?
methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate has a molecular weight of 392.48 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 91651763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).