4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide

C19H23N7O3S — CID 164617708

IUPAC4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCCCC2)n1
InChIInChI=1S/C19H23N7O3S/c1-14-11-18(22-19(21-14)25-9-3-2-4-10-25)29-13-15-12-26(24-23-15)16-5-7-17(8-6-16)30(20,27)28/h5-8,11-12H,2-4,9-10,13H2,1H3,(H2,20,27,28)
InChIKeyJGKRUNOWZOHUBJ-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.58
Rot. Bonds6

About 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164617708) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164617708
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Name4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCCCC2)n1
InChIInChI=1S/C19H23N7O3S/c1-14-11-18(22-19(21-14)25-9-3-2-4-10-25)29-13-15-12-26(24-23-15)16-5-7-17(8-6-16)30(20,27)28/h5-8,11-12H,2-4,9-10,13H2,1H3,(H2,20,27,28)
InChIKeyJGKRUNOWZOHUBJ-UHFFFAOYSA-N
XLogP1.58
TPSA129.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164617708) is 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is JGKRUNOWZOHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-14-11-18(22-19(21-14)25-9-3-2-4-10-25)29-13-15-12-26(24-23-15)16-5-7-17(8-6-16)30(20,27)28/h5-8,11-12H,2-4,9-10,13H2,1H3,(H2,20,27,28).
What are the key properties of 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164617708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).