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

C14H18ClN5O5S — CID 120863717

IUPACN-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NC1(c2noc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)CCC1
InChIInChI=1S/C14H17N5O5S.ClH/c15-14(6-2-7-14)13-17-12(24-18-13)5-8-16-25(22,23)11-4-1-3-10(9-11)19(20)21;/h1,3-4,9,16H,2,5-8,15H2;1H
InChIKeyCZIBGAHCVJZJFE-UHFFFAOYSA-N
MW403.85 g/mol
LogP1.26
Rot. Bonds7

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

N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120863717) has the molecular formula C14H18ClN5O5S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID120863717
Molecular FormulaC14H18ClN5O5S
Molecular Weight403.85 g/mol
Exact Mass403.07
IUPAC NameN-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NC1(c2noc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)CCC1
InChIInChI=1S/C14H17N5O5S.ClH/c15-14(6-2-7-14)13-17-12(24-18-13)5-8-16-25(22,23)11-4-1-3-10(9-11)19(20)21;/h1,3-4,9,16H,2,5-8,15H2;1H
InChIKeyCZIBGAHCVJZJFE-UHFFFAOYSA-N
XLogP1.26
TPSA154.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-difluorobenzenesulfonamide
CID 120863376
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]naphthalene-2-sulfonamide;hydrochloride
CID 120852847
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120855248
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120868799
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide
CID 120850141
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120858617
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 120852961
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride (CID 120863717) is N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride is Cl.NC1(c2noc(CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)CCC1.
What is the InChIKey of N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is CZIBGAHCVJZJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S.ClH/c15-14(6-2-7-14)13-17-12(24-18-13)5-8-16-25(22,23)11-4-1-3-10(9-11)19(20)21;/h1,3-4,9,16H,2,5-8,15H2;1H.
What are the key properties of N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 403.85 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120863717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).