4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide

C14H16F3N5O3S — CID 172902149

IUPAC4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)cc1
InChIInChI=1S/C14H16F3N5O3S/c15-14(16,17)13-20-19-12(25-13)9-21-5-7-22(8-6-21)10-1-3-11(4-2-10)26(18,23)24/h1-4H,5-9H2,(H2,18,23,24)
InChIKeyMHPUMBGRAHCZEY-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.06
Rot. Bonds4

About 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide

4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 172902149) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide
PubChem CID172902149
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC Name4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)cc1
InChIInChI=1S/C14H16F3N5O3S/c15-14(16,17)13-20-19-12(25-13)9-21-5-7-22(8-6-21)10-1-3-11(4-2-10)26(18,23)24/h1-4H,5-9H2,(H2,18,23,24)
InChIKeyMHPUMBGRAHCZEY-UHFFFAOYSA-N
XLogP1.06
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide (CID 172902149) is 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)cc1.
What is the InChIKey of 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is MHPUMBGRAHCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c15-14(16,17)13-20-19-12(25-13)9-21-5-7-22(8-6-21)10-1-3-11(4-2-10)26(18,23)24/h1-4H,5-9H2,(H2,18,23,24).
What are the key properties of 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide?
4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 391.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 172902149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).