N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide

C21H21F3N6O4S — CID 121073189

IUPACN,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)cn3)CC2)cc1
InChIInChI=1S/C21H21F3N6O4S/c1-28(2)35(32,33)16-6-3-14(4-7-16)19(31)30-11-9-29(10-12-30)17-8-5-15(13-25-17)18-26-20(34-27-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyLLMJKCAANTVZGQ-UHFFFAOYSA-N
MW510.50 g/mol
LogP2.36
Rot. Bonds5

About N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide

N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 121073189) has the molecular formula C21H21F3N6O4S and a molecular weight of 510.50 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID121073189
Molecular FormulaC21H21F3N6O4S
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC NameN,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)cn3)CC2)cc1
InChIInChI=1S/C21H21F3N6O4S/c1-28(2)35(32,33)16-6-3-14(4-7-16)19(31)30-11-9-29(10-12-30)17-8-5-15(13-25-17)18-26-20(34-27-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3
InChIKeyLLMJKCAANTVZGQ-UHFFFAOYSA-N
XLogP2.36
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]phenyl]acetamide
CID 90491564
(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 121073182
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592
3-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 71780513
4-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 110645062
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 121073253
N-[2-oxo-2-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 90491551
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]methanone
CID 121073138
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
(6-methoxy-1H-indol-2-yl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491605
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491560

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide (CID 121073189) is N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(-c4noc(C(F)(F)F)n4)cn3)CC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is LLMJKCAANTVZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S/c1-28(2)35(32,33)16-6-3-14(4-7-16)19(31)30-11-9-29(10-12-30)17-8-5-15(13-25-17)18-26-20(34-27-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 510.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 121073189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).