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

C18H20N2O6S — CID 25472225

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O6S/c1-25-17-10-5-13(12-18(17)26-2)16-4-3-11-19(16)27(23,24)15-8-6-14(7-9-15)20(21)22/h5-10,12,16H,3-4,11H2,1-2H3/t16-/m0/s1
InChIKeyUBJVUAOZIDDRTK-INIZCTEOSA-N
MW392.43 g/mol
LogP3.14
Rot. Bonds6

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

(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine (PubChem CID 25472225) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
PubChem CID25472225
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H20N2O6S/c1-25-17-10-5-13(12-18(17)26-2)16-4-3-11-19(16)27(23,24)15-8-6-14(7-9-15)20(21)22/h5-10,12,16H,3-4,11H2,1-2H3/t16-/m0/s1
InChIKeyUBJVUAOZIDDRTK-INIZCTEOSA-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

2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
2-(3,4-dimethoxyphenyl)-1-(4-propylphenyl)sulfonylpyrrolidine
CID 18146777
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 47021589
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
(2R)-2-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylazepane
CID 95079108
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
3-[(2R)-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92877789

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine (CID 25472225) is (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine is COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is UBJVUAOZIDDRTK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-25-17-10-5-13(12-18(17)26-2)16-4-3-11-19(16)27(23,24)15-8-6-14(7-9-15)20(21)22/h5-10,12,16H,3-4,11H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
(2S)-2-(3,4-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 (2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 25472225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).