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

C18H21N7O4S — CID 164608921

IUPAC4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCOCC2)n1
InChIInChI=1S/C18H21N7O4S/c1-13-10-17(21-18(20-13)24-6-8-28-9-7-24)29-12-14-11-25(23-22-14)15-2-4-16(5-3-15)30(19,26)27/h2-5,10-11H,6-9,12H2,1H3,(H2,19,26,27)
InChIKeyWRZRRVSYOWJDMK-UHFFFAOYSA-N
MW431.48 g/mol
LogP0.43
Rot. Bonds6

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

4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164608921) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164608921
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCOCC2)n1
InChIInChI=1S/C18H21N7O4S/c1-13-10-17(21-18(20-13)24-6-8-28-9-7-24)29-12-14-11-25(23-22-14)15-2-4-16(5-3-15)30(19,26)27/h2-5,10-11H,6-9,12H2,1H3,(H2,19,26,27)
InChIKeyWRZRRVSYOWJDMK-UHFFFAOYSA-N
XLogP0.43
TPSA138.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164608921) is 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is WRZRRVSYOWJDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4S/c1-13-10-17(21-18(20-13)24-6-8-28-9-7-24)29-12-14-11-25(23-22-14)15-2-4-16(5-3-15)30(19,26)27/h2-5,10-11H,6-9,12H2,1H3,(H2,19,26,27).
What are the key properties of 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 431.48 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164608921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).