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

C15H21ClN6O5S — CID 120957693

IUPACN-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCN1CCNCC1c1noc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C15H20N6O5S.ClH/c1-19-7-6-16-9-13(19)15-17-14(26-18-15)10-20(2)27(24,25)12-5-3-4-11(8-12)21(22)23;/h3-5,8,13,16H,6-7,9-10H2,1-2H3;1H
InChIKeyWBXADLXDBIWGFA-UHFFFAOYSA-N
MW432.89 g/mol
LogP0.80
Rot. Bonds6

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

N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120957693) has the molecular formula C15H21ClN6O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID120957693
Molecular FormulaC15H21ClN6O5S
Molecular Weight432.89 g/mol
Exact Mass432.10
IUPAC NameN-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCN1CCNCC1c1noc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C15H20N6O5S.ClH/c1-19-7-6-16-9-13(19)15-17-14(26-18-15)10-20(2)27(24,25)12-5-3-4-11(8-12)21(22)23;/h3-5,8,13,16H,6-7,9-10H2,1-2H3;1H
InChIKeyWBXADLXDBIWGFA-UHFFFAOYSA-N
XLogP0.80
TPSA134.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 120960375
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 120957256
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 120959377
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
N,N-dimethyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120960636
N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
CID 120959628
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958883
5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957597

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride (CID 120957693) is N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride is CN1CCNCC1c1noc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is WBXADLXDBIWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5S.ClH/c1-19-7-6-16-9-13(19)15-17-14(26-18-15)10-20(2)27(24,25)12-5-3-4-11(8-12)21(22)23;/h3-5,8,13,16H,6-7,9-10H2,1-2H3;1H.
What are the key properties of N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 432.89 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120957693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).