(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine

C18H19FN2O6S — CID 9190240

IUPAC(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
SMILESCOc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19FN2O6S/c1-26-12-5-8-18(27-2)14(10-12)16-4-3-9-20(16)28(24,25)13-6-7-15(19)17(11-13)21(22)23/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m0/s1
InChIKeyBJJCYVSKUMAHMD-INIZCTEOSA-N
MW410.42 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine

(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine (PubChem CID 9190240) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
PubChem CID9190240
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
SMILESCOc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19FN2O6S/c1-26-12-5-8-18(27-2)14(10-12)16-4-3-9-20(16)28(24,25)13-6-7-15(19)17(11-13)21(22)23/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m0/s1
InChIKeyBJJCYVSKUMAHMD-INIZCTEOSA-N
XLogP3.28
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.28
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

(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17491177
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 9190196
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
1-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987453
4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 47021589
(2R)-2-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 26531225
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17486260
1-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
CID 46688857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine (CID 9190240) is (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine is COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is BJJCYVSKUMAHMD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-26-12-5-8-18(27-2)14(10-12)16-4-3-9-20(16)28(24,25)13-6-7-15(19)17(11-13)21(22)23/h5-8,10-11,16H,3-4,9H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine?
(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 410.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 9190240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).