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

C14H16N4O5S — CID 110423762

IUPAC2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)o1
InChIInChI=1S/C14H16N4O5S/c1-10-15-16-14(23-10)11-5-7-17(8-6-11)24(21,22)13-4-2-3-12(9-13)18(19)20/h2-4,9,11H,5-8H2,1H3
InChIKeyBTKBOUAVSYCFGM-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.85
Rot. Bonds4

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

2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole (PubChem CID 110423762) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole
PubChem CID110423762
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)o1
InChIInChI=1S/C14H16N4O5S/c1-10-15-16-14(23-10)11-5-7-17(8-6-11)24(21,22)13-4-2-3-12(9-13)18(19)20/h2-4,9,11H,5-8H2,1H3
InChIKeyBTKBOUAVSYCFGM-UHFFFAOYSA-N
XLogP1.85
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.85
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

1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389
1-methyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 110424462
3-(furan-2-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine
CID 110423895
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole (CID 110423762) is 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole is Cc1nnc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)o1.
What is the InChIKey of 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole?
The InChIKey is BTKBOUAVSYCFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-10-15-16-14(23-10)11-5-7-17(8-6-11)24(21,22)13-4-2-3-12(9-13)18(19)20/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole?
2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole has a molecular weight of 352.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 110423762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).