N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

C14H16ClF3N4O3S — CID 120858617

IUPACN-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.NC1(c2noc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)CCC1
InChIInChI=1S/C14H15F3N4O3S.ClH/c15-14(16,17)9-3-1-4-10(7-9)25(22,23)19-8-11-20-12(21-24-11)13(18)5-2-6-13;/h1,3-4,7,19H,2,5-6,8,18H2;1H
InChIKeyUCYXHNIMZOUYDW-UHFFFAOYSA-N
MW412.82 g/mol
LogP2.33
Rot. Bonds5

About N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120858617) has the molecular formula C14H16ClF3N4O3S and a molecular weight of 412.82 g/mol. Its IUPAC name is N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120858617
Molecular FormulaC14H16ClF3N4O3S
Molecular Weight412.82 g/mol
Exact Mass412.06
IUPAC NameN-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.NC1(c2noc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)CCC1
InChIInChI=1S/C14H15F3N4O3S.ClH/c15-14(16,17)9-3-1-4-10(7-9)25(22,23)19-8-11-20-12(21-24-11)13(18)5-2-6-13;/h1,3-4,7,19H,2,5-6,8,18H2;1H
InChIKeyUCYXHNIMZOUYDW-UHFFFAOYSA-N
XLogP2.33
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852897
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-difluorobenzenesulfonamide
CID 120863376
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzenesulfonamide
CID 120861710
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]naphthalene-2-sulfonamide;hydrochloride
CID 120852847
N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433996
N-[(3-hydroxypiperidin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 122572400
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120860617
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861553
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3781688

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120858617) is N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.NC1(c2noc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)CCC1.
What is the InChIKey of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is UCYXHNIMZOUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3S.ClH/c15-14(16,17)9-3-1-4-10(7-9)25(22,23)19-8-11-20-12(21-24-11)13(18)5-2-6-13;/h1,3-4,7,19H,2,5-6,8,18H2;1H.
What are the key properties of N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 412.82 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120858617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).