2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine

C17H17FN2O4S — CID 55599013

IUPAC2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O4S/c18-15-7-5-14(6-8-15)17-2-1-11-19(17)25(23,24)12-13-3-9-16(10-4-13)20(21)22/h3-10,17H,1-2,11-12H2
InChIKeyDASFFMMMYIHMGM-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.40
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine

2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine (PubChem CID 55599013) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
PubChem CID55599013
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O4S/c18-15-7-5-14(6-8-15)17-2-1-11-19(17)25(23,24)12-13-3-9-16(10-4-13)20(21)22/h3-10,17H,1-2,11-12H2
InChIKeyDASFFMMMYIHMGM-UHFFFAOYSA-N
XLogP3.40
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
The IUPAC name of 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine (CID 55599013) is 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine is O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
The InChIKey is DASFFMMMYIHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c18-15-7-5-14(6-8-15)17-2-1-11-19(17)25(23,24)12-13-3-9-16(10-4-13)20(21)22/h3-10,17H,1-2,11-12H2.
What are the key properties of 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine?
2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine has a molecular weight of 364.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine is sourced from PubChem (CID 55599013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).