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

C17H15FN2O3S — CID 4159262

IUPAC[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H15FN2O3S/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
InChIKeyDZPMHYBDQORHCW-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.12
Rot. Bonds4

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

[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 4159262) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID4159262
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H15FN2O3S/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
InChIKeyDZPMHYBDQORHCW-UHFFFAOYSA-N
XLogP4.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.12
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 [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 4159262) is [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DZPMHYBDQORHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-13-4-6-14(7-5-13)24-16-8-3-12(11-15(16)20(22)23)17(21)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2.
What are the key properties of [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone?
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 346.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4159262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).