[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C21H22FN5O3S — CID 162649484

IUPAC[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccc(F)cc4)nn3)CC2)cc1
InChIInChI=1S/C21H22FN5O3S/c1-16-2-8-19(9-3-16)31(29,30)27-12-10-25(11-13-27)21(28)20-15-26(24-23-20)14-17-4-6-18(22)7-5-17/h2-9,15H,10-14H2,1H3
InChIKeyIRSNRAZTEZKQDU-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.92
Rot. Bonds5

About [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 162649484) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID162649484
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccc(F)cc4)nn3)CC2)cc1
InChIInChI=1S/C21H22FN5O3S/c1-16-2-8-19(9-3-16)31(29,30)27-12-10-25(11-13-27)21(28)20-15-26(24-23-20)14-17-4-6-18(22)7-5-17/h2-9,15H,10-14H2,1H3
InChIKeyIRSNRAZTEZKQDU-UHFFFAOYSA-N
XLogP1.92
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 162649484) is [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccc(F)cc4)nn3)CC2)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is IRSNRAZTEZKQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-16-2-8-19(9-3-16)31(29,30)27-12-10-25(11-13-27)21(28)20-15-26(24-23-20)14-17-4-6-18(22)7-5-17/h2-9,15H,10-14H2,1H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 443.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 162649484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).