4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride

C17H23ClN4O3S — CID 120864357

IUPAC4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)NS(=O)(=O)c1ccc(/C=C/c2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-12(2)21-25(22,23)14-7-4-13(5-8-14)6-9-15-19-16(20-24-15)17(18)10-3-11-17;/h4-9,12,21H,3,10-11,18H2,1-2H3;1H/b9-6+;
InChIKeyPKPSFNFBEWLNAW-MLBSPLJJSA-N
MW398.92 g/mol
LogP2.69
Rot. Bonds6

About 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride

4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 120864357) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID120864357
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)NS(=O)(=O)c1ccc(/C=C/c2nc(C3(N)CCC3)no2)cc1.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-12(2)21-25(22,23)14-7-4-13(5-8-14)6-9-15-19-16(20-24-15)17(18)10-3-11-17;/h4-9,12,21H,3,10-11,18H2,1-2H3;1H/b9-6+;
InChIKeyPKPSFNFBEWLNAW-MLBSPLJJSA-N
XLogP2.69
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853967
1-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851937
4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-cyclopropylbenzamide
CID 120860450
1-[5-[(E)-2-(3-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864766
1-[5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861806
N-[1-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-methylbenzenesulfonamide
CID 120853109
1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861094
1-[4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenyl]pyrrolidin-2-one
CID 120861694
1-[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858594
1-[5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853913
1-[5-[(E)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862907
1-[5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864314

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride (CID 120864357) is 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)NS(=O)(=O)c1ccc(/C=C/c2nc(C3(N)CCC3)no2)cc1.Cl.
What is the InChIKey of 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is PKPSFNFBEWLNAW-MLBSPLJJSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c1-12(2)21-25(22,23)14-7-4-13(5-8-14)6-9-15-19-16(20-24-15)17(18)10-3-11-17;/h4-9,12,21H,3,10-11,18H2,1-2H3;1H/b9-6+;.
What are the key properties of 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120864357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).