3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole

C16H19N3O5S — CID 46366338

IUPAC3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
SMILESCCCc1cc(C2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C16H19N3O5S/c1-2-6-12-11-13(17-24-12)14-8-5-10-18(14)25(22,23)16-9-4-3-7-15(16)19(20)21/h3-4,7,9,11,14H,2,5-6,8,10H2,1H3
InChIKeyONYITEPXYPYCKA-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.06
Rot. Bonds6

About 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole

3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole (PubChem CID 46366338) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
PubChem CID46366338
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
SMILESCCCc1cc(C2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C16H19N3O5S/c1-2-6-12-11-13(17-24-12)14-8-5-10-18(14)25(22,23)16-9-4-3-7-15(16)19(20)21/h3-4,7,9,11,14H,2,5-6,8,10H2,1H3
InChIKeyONYITEPXYPYCKA-UHFFFAOYSA-N
XLogP3.06
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 50809472
3-[(2R)-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92877789
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
3-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893943
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893944
3-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92894039
5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92877930
3-[(2R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92893996
5-propyl-3-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92893936
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
3-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809457

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The IUPAC name of 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole (CID 46366338) is 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole.
What is the SMILES notation for 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The canonical SMILES for 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole is CCCc1cc(C2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole?
The InChIKey is ONYITEPXYPYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-2-6-12-11-13(17-24-12)14-8-5-10-18(14)25(22,23)16-9-4-3-7-15(16)19(20)21/h3-4,7,9,11,14H,2,5-6,8,10H2,1H3.
What are the key properties of 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole?
3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole has a molecular weight of 365.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole is sourced from PubChem (CID 46366338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).