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

C14H20ClN5O5S — CID 120868799

IUPACN-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCNC(C)Cc1noc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C14H19N5O5S.ClH/c1-10(15-2)8-13-17-14(24-18-13)6-7-16-25(22,23)12-5-3-4-11(9-12)19(20)21;/h3-5,9-10,15-16H,6-8H2,1-2H3;1H
InChIKeyGZGMNRYWJATOQU-UHFFFAOYSA-N
MW405.86 g/mol
LogP1.07
Rot. Bonds9

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

N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120868799) has the molecular formula C14H20ClN5O5S and a molecular weight of 405.86 g/mol. Its IUPAC name is N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID120868799
Molecular FormulaC14H20ClN5O5S
Molecular Weight405.86 g/mol
Exact Mass405.09
IUPAC NameN-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCNC(C)Cc1noc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C14H19N5O5S.ClH/c1-10(15-2)8-13-17-14(24-18-13)6-7-16-25(22,23)12-5-3-4-11(9-12)19(20)21;/h3-5,9-10,15-16H,6-8H2,1-2H3;1H
InChIKeyGZGMNRYWJATOQU-UHFFFAOYSA-N
XLogP1.07
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.07
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-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363
N-ethyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867248
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-nitro-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322553
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868199
1-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-nitrophenyl)methyl]urea;hydrochloride
CID 120867059

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride (CID 120868799) is N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride is CNC(C)Cc1noc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is GZGMNRYWJATOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5S.ClH/c1-10(15-2)8-13-17-14(24-18-13)6-7-16-25(22,23)12-5-3-4-11(9-12)19(20)21;/h3-5,9-10,15-16H,6-8H2,1-2H3;1H.
What are the key properties of N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride?
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 405.86 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120868799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).