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

C14H16N4O5S — CID 97071061

IUPAC3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ncon2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O5S/c1-10-5-6-11(8-13(10)18(19)20)24(21,22)17-7-3-2-4-12(17)14-15-9-23-16-14/h5-6,8-9,12H,2-4,7H2,1H3/t12-/m0/s1
InChIKeyLWEZWAHXDCBKHV-LBPRGKRZSA-N
MW352.37 g/mol
LogP2.20
Rot. Bonds4

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

3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 97071061) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole
PubChem CID97071061
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ncon2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O5S/c1-10-5-6-11(8-13(10)18(19)20)24(21,22)17-7-3-2-4-12(17)14-15-9-23-16-14/h5-6,8-9,12H,2-4,7H2,1H3/t12-/m0/s1
InChIKeyLWEZWAHXDCBKHV-LBPRGKRZSA-N
XLogP2.20
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 ≤ 52.20
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-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-amine
CID 43096650
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole
CID 91650315
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 124619794
2-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 92558802
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
4-methyl-3-nitro-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048759

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole (CID 97071061) is 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2ncon2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is LWEZWAHXDCBKHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-10-5-6-11(8-13(10)18(19)20)24(21,22)17-7-3-2-4-12(17)14-15-9-23-16-14/h5-6,8-9,12H,2-4,7H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole?
3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 352.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97071061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).