3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride

C17H25ClN4O3S — CID 120858671

IUPAC3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(-c2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-4-21(5-2)25(22,23)13-8-7-12(3)14(11-13)15-19-16(20-24-15)17(18)9-6-10-17;/h7-8,11H,4-6,9-10,18H2,1-3H3;1H
InChIKeyPNYFWKHQIDKILO-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.84
Rot. Bonds6

About 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride

3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 120858671) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
PubChem CID120858671
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(-c2nc(C3(N)CCC3)no2)c1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-4-21(5-2)25(22,23)13-8-7-12(3)14(11-13)15-19-16(20-24-15)17(18)9-6-10-17;/h7-8,11H,4-6,9-10,18H2,1-3H3;1H
InChIKeyPNYFWKHQIDKILO-UHFFFAOYSA-N
XLogP2.84
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-chloro-N,N-diethylbenzenesulfonamide
CID 120854040
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-4-methylbenzenesulfonamide;hydrochloride
CID 120858541
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N,N-diethylbenzenesulfonamide;hydrochloride
CID 120855787
1-[5-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860179
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 120862484
1-[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851935
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 120856091
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-4-fluorobenzenesulfonamide
CID 120855146
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 120855132
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855098

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride (CID 120858671) is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(C)c(-c2nc(C3(N)CCC3)no2)c1.Cl.
What is the InChIKey of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is PNYFWKHQIDKILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-4-21(5-2)25(22,23)13-8-7-12(3)14(11-13)15-19-16(20-24-15)17(18)9-6-10-17;/h7-8,11H,4-6,9-10,18H2,1-3H3;1H.
What are the key properties of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride?
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120858671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).