2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine

C18H20N2O6S — CID 17404197

IUPAC2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H20N2O6S/c1-25-14-7-10-18(26-2)16(12-14)17-4-3-11-19(17)27(23,24)15-8-5-13(6-9-15)20(21)22/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyKDVDAUBAZBWTSC-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.14
Rot. Bonds6

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

2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine (PubChem CID 17404197) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
PubChem CID17404197
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H20N2O6S/c1-25-14-7-10-18(26-2)16(12-14)17-4-3-11-19(17)27(23,24)15-8-5-13(6-9-15)20(21)22/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyKDVDAUBAZBWTSC-UHFFFAOYSA-N
XLogP3.14
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.14
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)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
1-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987453
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
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-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
CID 46688857
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine
CID 16796297
(2R)-2-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 26531225

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine (CID 17404197) is 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine is COc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is KDVDAUBAZBWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-25-14-7-10-18(26-2)16(12-14)17-4-3-11-19(17)27(23,24)15-8-5-13(6-9-15)20(21)22/h5-10,12,17H,3-4,11H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 392.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 17404197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).