N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide

C22H27FN6O2S — CID 118166784

IUPACN-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4F)nn3)CC2)c1
InChIInChI=1S/C22H27FN6O2S/c1-17(2)32(30,31)25-18-6-5-7-20(14-18)28-12-10-27(11-13-28)15-19-16-29(26-24-19)22-9-4-3-8-21(22)23/h3-9,14,16-17,25H,10-13,15H2,1-2H3
InChIKeyDJSCQELSCOUOHC-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.88
Rot. Bonds7

About N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide

N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide (PubChem CID 118166784) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide
PubChem CID118166784
Molecular FormulaC22H27FN6O2S
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC NameN-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4F)nn3)CC2)c1
InChIInChI=1S/C22H27FN6O2S/c1-17(2)32(30,31)25-18-6-5-7-20(14-18)28-12-10-27(11-13-28)15-19-16-29(26-24-19)22-9-4-3-8-21(22)23/h3-9,14,16-17,25H,10-13,15H2,1-2H3
InChIKeyDJSCQELSCOUOHC-UHFFFAOYSA-N
XLogP2.88
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide (CID 118166784) is N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4F)nn3)CC2)c1.
What is the InChIKey of N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
The InChIKey is DJSCQELSCOUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2S/c1-17(2)32(30,31)25-18-6-5-7-20(14-18)28-12-10-27(11-13-28)15-19-16-29(26-24-19)22-9-4-3-8-21(22)23/h3-9,14,16-17,25H,10-13,15H2,1-2H3.
What are the key properties of N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide?
N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide has a molecular weight of 458.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[1-(2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 118166784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).