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

C16H24ClN5O4S — CID 120960268

IUPACN-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
SMILESCOCCNS(=O)(=O)c1ccc(-c2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C16H23N5O4S.ClH/c1-21-9-7-17-11-14(21)15-19-16(25-20-15)12-3-5-13(6-4-12)26(22,23)18-8-10-24-2;/h3-6,14,17-18H,7-11H2,1-2H3;1H
InChIKeyJGHIAGSDUWDIOY-UHFFFAOYSA-N
MW417.92 g/mol
LogP0.66
Rot. Bonds7

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

N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride (PubChem CID 120960268) has the molecular formula C16H24ClN5O4S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
PubChem CID120960268
Molecular FormulaC16H24ClN5O4S
Molecular Weight417.92 g/mol
Exact Mass417.12
IUPAC NameN-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
SMILESCOCCNS(=O)(=O)c1ccc(-c2nc(C3CNCCN3C)no2)cc1.Cl
InChIInChI=1S/C16H23N5O4S.ClH/c1-21-9-7-17-11-14(21)15-19-16(25-20-15)12-3-5-13(6-4-12)26(22,23)18-8-10-24-2;/h3-6,14,17-18H,7-11H2,1-2H3;1H
InChIKeyJGHIAGSDUWDIOY-UHFFFAOYSA-N
XLogP0.66
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120960291
N,N-dimethyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120960636
5-(4-iodophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957632
3-(1-methylpiperazin-2-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960614
3-(1-methylpiperazin-2-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120957261
[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methylurea
CID 120960485
3-(1-methylpiperazin-2-yl)-5-[4-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120955943
5-(4-methyl-3-methylsulfonylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958697
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
3-(1-methylpiperazin-2-yl)-5-[4-(5-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120960454
5-ethyl-3-[[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-1,2,4-oxadiazole
CID 120956190
[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]urea;hydrochloride
CID 120957411

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride (CID 120960268) is N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride is COCCNS(=O)(=O)c1ccc(-c2nc(C3CNCCN3C)no2)cc1.Cl.
What is the InChIKey of N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride?
The InChIKey is JGHIAGSDUWDIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S.ClH/c1-21-9-7-17-11-14(21)15-19-16(25-20-15)12-3-5-13(6-4-12)26(22,23)18-8-10-24-2;/h3-6,14,17-18H,7-11H2,1-2H3;1H.
What are the key properties of N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride?
N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride has a molecular weight of 417.92 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120960268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).