5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide

C21H24FN3O5S — CID 19700397

IUPAC5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H24FN3O5S/c1-13(2)12-23-21(26)18-11-19(20(24-18)16-5-3-4-6-17(16)22)31(29,30)15-9-7-14(8-10-15)25(27)28/h3-10,13,18-20,24H,11-12H2,1-2H3,(H,23,26)
InChIKeyUCDHAYRZQMVXOZ-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.75
Rot. Bonds7

About 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide

5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 19700397) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID19700397
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H24FN3O5S/c1-13(2)12-23-21(26)18-11-19(20(24-18)16-5-3-4-6-17(16)22)31(29,30)15-9-7-14(8-10-15)25(27)28/h3-10,13,18-20,24H,11-12H2,1-2H3,(H,23,26)
InChIKeyUCDHAYRZQMVXOZ-UHFFFAOYSA-N
XLogP2.75
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (CID 19700397) is 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is CC(C)CNC(=O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1.
What is the InChIKey of 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UCDHAYRZQMVXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-13(2)12-23-21(26)18-11-19(20(24-18)16-5-3-4-6-17(16)22)31(29,30)15-9-7-14(8-10-15)25(27)28/h3-10,13,18-20,24H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 19700397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).