N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide

C20H18F5N5O3S — CID 126509346

IUPACN-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide
SMILESO=S(=O)(N1CCNCC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccc(F)c1
InChIInChI=1S/C20H18F5N5O3S/c21-15-2-1-3-16(11-15)30(34(31,32)29-8-6-26-7-9-29)12-14-5-4-13(10-17(14)22)18-27-28-19(33-18)20(23,24)25/h1-5,10-11,26H,6-9,12H2
InChIKeyBCATZVRDXSALPO-UHFFFAOYSA-N
MW503.45 g/mol
LogP3.19
Rot. Bonds6

About N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide

N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 126509346) has the molecular formula C20H18F5N5O3S and a molecular weight of 503.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide
PubChem CID126509346
Molecular FormulaC20H18F5N5O3S
Molecular Weight503.45 g/mol
Exact Mass503.11
IUPAC NameN-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide
SMILESO=S(=O)(N1CCNCC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccc(F)c1
InChIInChI=1S/C20H18F5N5O3S/c21-15-2-1-3-16(11-15)30(34(31,32)29-8-6-26-7-9-29)12-14-5-4-13(10-17(14)22)18-27-28-19(33-18)20(23,24)25/h1-5,10-11,26H,6-9,12H2
InChIKeyBCATZVRDXSALPO-UHFFFAOYSA-N
XLogP3.19
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide (CID 126509346) is N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide is O=S(=O)(N1CCNCC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is BCATZVRDXSALPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O3S/c21-15-2-1-3-16(11-15)30(34(31,32)29-8-6-26-7-9-29)12-14-5-4-13(10-17(14)22)18-27-28-19(33-18)20(23,24)25/h1-5,10-11,26H,6-9,12H2.
What are the key properties of N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide?
N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 503.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 126509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).