[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone

C18H17FN2O5S — CID 4058963

IUPAC[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C18H17FN2O5S/c19-15-6-2-1-5-14(15)12-27(25,26)17-8-7-13(11-16(17)21(23)24)18(22)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyUHJFZBCFYNULKL-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.94
Rot. Bonds5

About [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone

[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 4058963) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID4058963
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C18H17FN2O5S/c19-15-6-2-1-5-14(15)12-27(25,26)17-8-7-13(11-16(17)21(23)24)18(22)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyUHJFZBCFYNULKL-UHFFFAOYSA-N
XLogP2.94
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 4058963) is [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UHJFZBCFYNULKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-15-6-2-1-5-14(15)12-27(25,26)17-8-7-13(11-16(17)21(23)24)18(22)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
[4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 392.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4058963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).