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

C14H16N4O5S — CID 90564352

IUPAC3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2CCCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1
InChIInChI=1S/C14H16N4O5S/c1-9-5-6-11(18(19)20)8-13(9)24(21,22)17-7-3-4-12(17)14-15-10(2)16-23-14/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeySIJIMZHGDMSVPX-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.12
Rot. Bonds4

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

3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 90564352) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID90564352
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2CCCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1
InChIInChI=1S/C14H16N4O5S/c1-9-5-6-11(18(19)20)8-13(9)24(21,22)17-7-3-4-12(17)14-15-10(2)16-23-14/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeySIJIMZHGDMSVPX-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
5-[1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 90564377
3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564332
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135
3-methyl-5-[(2S)-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95824618
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 56728123
3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564727
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 90564352) is 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1noc(C2CCCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1.
What is the InChIKey of 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is SIJIMZHGDMSVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-9-5-6-11(18(19)20)8-13(9)24(21,22)17-7-3-4-12(17)14-15-10(2)16-23-14/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 352.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90564352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).