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

C17H19N7O4S — CID 164611065

IUPAC4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCOCC4)n3)nn2)cc1
InChIInChI=1S/C17H19N7O4S/c18-29(25,26)15-3-1-14(2-4-15)24-11-13(21-22-24)12-28-16-5-6-19-17(20-16)23-7-9-27-10-8-23/h1-6,11H,7-10,12H2,(H2,18,25,26)
InChIKeyLDTLKHNKPPBMQL-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.12
Rot. Bonds6

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

4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164611065) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164611065
Molecular FormulaC17H19N7O4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCOCC4)n3)nn2)cc1
InChIInChI=1S/C17H19N7O4S/c18-29(25,26)15-3-1-14(2-4-15)24-11-13(21-22-24)12-28-16-5-6-19-17(20-16)23-7-9-27-10-8-23/h1-6,11H,7-10,12H2,(H2,18,25,26)
InChIKeyLDTLKHNKPPBMQL-UHFFFAOYSA-N
XLogP0.12
TPSA138.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164611065) is 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCOCC4)n3)nn2)cc1.
What is the InChIKey of 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is LDTLKHNKPPBMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S/c18-29(25,26)15-3-1-14(2-4-15)24-11-13(21-22-24)12-28-16-5-6-19-17(20-16)23-7-9-27-10-8-23/h1-6,11H,7-10,12H2,(H2,18,25,26).
What are the key properties of 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 417.45 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164611065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).