4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

C19H24N8O3S — CID 164613174

IUPAC4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C19H24N8O3S/c1-14-11-18(22-19(21-14)26-9-7-25(2)8-10-26)30-13-15-12-27(24-23-15)16-3-5-17(6-4-16)31(20,28)29/h3-6,11-12H,7-10,13H2,1-2H3,(H2,20,28,29)
InChIKeyHHJBYEXXZWJVBK-UHFFFAOYSA-N
MW444.52 g/mol
LogP0.34
Rot. Bonds6

About 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164613174) has the molecular formula C19H24N8O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164613174
Molecular FormulaC19H24N8O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC Name4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C19H24N8O3S/c1-14-11-18(22-19(21-14)26-9-7-25(2)8-10-26)30-13-15-12-27(24-23-15)16-3-5-17(6-4-16)31(20,28)29/h3-6,11-12H,7-10,13H2,1-2H3,(H2,20,28,29)
InChIKeyHHJBYEXXZWJVBK-UHFFFAOYSA-N
XLogP0.34
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 50.34
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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164613174) is 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is HHJBYEXXZWJVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O3S/c1-14-11-18(22-19(21-14)26-9-7-25(2)8-10-26)30-13-15-12-27(24-23-15)16-3-5-17(6-4-16)31(20,28)29/h3-6,11-12H,7-10,13H2,1-2H3,(H2,20,28,29).
What are the key properties of 4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 444.52 g/mol, XLogP of 0.34, 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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164613174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).