4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

C24H25FN8O3S — CID 164615205

IUPAC4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H25FN8O3S/c1-17-14-23(28-24(27-17)32-12-10-31(11-13-32)20-4-2-18(25)3-5-20)36-16-19-15-33(30-29-19)21-6-8-22(9-7-21)37(26,34)35/h2-9,14-15H,10-13,16H2,1H3,(H2,26,34,35)
InChIKeySXWAEKQQXUUNDG-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.06
Rot. Bonds7

About 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide

4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (PubChem CID 164615205) has the molecular formula C24H25FN8O3S and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
PubChem CID164615205
Molecular FormulaC24H25FN8O3S
Molecular Weight524.58 g/mol
Exact Mass524.18
IUPAC Name4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H25FN8O3S/c1-17-14-23(28-24(27-17)32-12-10-31(11-13-32)20-4-2-18(25)3-5-20)36-16-19-15-33(30-29-19)21-6-8-22(9-7-21)37(26,34)35/h2-9,14-15H,10-13,16H2,1H3,(H2,26,34,35)
InChIKeySXWAEKQQXUUNDG-UHFFFAOYSA-N
XLogP2.06
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide (CID 164615205) is 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is SXWAEKQQXUUNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O3S/c1-17-14-23(28-24(27-17)32-12-10-31(11-13-32)20-4-2-18(25)3-5-20)36-16-19-15-33(30-29-19)21-6-8-22(9-7-21)37(26,34)35/h2-9,14-15H,10-13,16H2,1H3,(H2,26,34,35).
What are the key properties of 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide?
4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 524.58 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]oxymethyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164615205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).