5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole

C19H18N4O5S — CID 19324632

IUPAC5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C19H18N4O5S/c24-23(25)16-6-8-17(9-7-16)29(26,27)22-12-10-15(11-13-22)19-20-18(21-28-19)14-4-2-1-3-5-14/h1-9,15H,10-13H2
InChIKeyXJJCKHMMVXHZIO-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.21
Rot. Bonds5

About 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole

5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 19324632) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID19324632
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C19H18N4O5S/c24-23(25)16-6-8-17(9-7-16)29(26,27)22-12-10-15(11-13-22)19-20-18(21-28-19)14-4-2-1-3-5-14/h1-9,15H,10-13H2
InChIKeyXJJCKHMMVXHZIO-UHFFFAOYSA-N
XLogP3.21
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
N-(4-nitrophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 3490558
5-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 155942953
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225924
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
[4-[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-phenylmethanone
CID 1453664
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole (CID 19324632) is 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)cc1.
What is the InChIKey of 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is XJJCKHMMVXHZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c24-23(25)16-6-8-17(9-7-16)29(26,27)22-12-10-15(11-13-22)19-20-18(21-28-19)14-4-2-1-3-5-14/h1-9,15H,10-13H2.
What are the key properties of 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole?
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 414.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 19324632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).