5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole

C16H19N3O5S — CID 92877930

IUPAC5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
SMILESCCc1onc(C)c1[C@@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5S/c1-3-14-16(11(2)17-24-14)13-8-6-10-18(13)25(22,23)15-9-5-4-7-12(15)19(20)21/h4-5,7,9,13H,3,6,8,10H2,1-2H3/t13-/m0/s1
InChIKeyHVYRJNWHWJBWPB-ZDUSSCGKSA-N
MW365.41 g/mol
LogP2.98
Rot. Bonds5

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

5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole (PubChem CID 92877930) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
PubChem CID92877930
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
SMILESCCc1onc(C)c1[C@@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5S/c1-3-14-16(11(2)17-24-14)13-8-6-10-18(13)25(22,23)15-9-5-4-7-12(15)19(20)21/h4-5,7,9,13H,3,6,8,10H2,1-2H3/t13-/m0/s1
InChIKeyHVYRJNWHWJBWPB-ZDUSSCGKSA-N
XLogP2.98
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.98
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-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 46366338
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
5-ethyl-3-methyl-4-[(2S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]-1,2-oxazole
CID 92877952
5-ethyl-3-methyl-4-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-2-yl]-1,2-oxazole
CID 46366422
4-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 46366420
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
3-ethyl-5-[(2R)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92894196
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
1-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 92893873

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole (CID 92877930) is 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole is CCc1onc(C)c1[C@@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is HVYRJNWHWJBWPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-14-16(11(2)17-24-14)13-8-6-10-18(13)25(22,23)15-9-5-4-7-12(15)19(20)21/h4-5,7,9,13H,3,6,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole?
5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 365.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-4-[(2S)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 92877930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).