4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide

C18H21N7O3S — CID 164625032

IUPAC4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCCCC4)n3)nn2)cc1
InChIInChI=1S/C18H21N7O3S/c19-29(26,27)16-6-4-15(5-7-16)25-12-14(22-23-25)13-28-17-8-9-20-18(21-17)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,19,26,27)
InChIKeyRPCZMUXPBRHJRN-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.27
Rot. Bonds6

About 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164625032) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164625032
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCCCC4)n3)nn2)cc1
InChIInChI=1S/C18H21N7O3S/c19-29(26,27)16-6-4-15(5-7-16)25-12-14(22-23-25)13-28-17-8-9-20-18(21-17)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,19,26,27)
InChIKeyRPCZMUXPBRHJRN-UHFFFAOYSA-N
XLogP1.27
TPSA129.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164625032) is 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCCCC4)n3)nn2)cc1.
What is the InChIKey of 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is RPCZMUXPBRHJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c19-29(26,27)16-6-4-15(5-7-16)25-12-14(22-23-25)13-28-17-8-9-20-18(21-17)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H2,19,26,27).
What are the key properties of 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 415.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).