[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone

C18H17FN2O4S — CID 51296298

IUPAC[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CCO1
InChIInChI=1S/C18H17FN2O4S/c1-12-11-20(8-9-25-12)18(22)14-10-13(21(23)24)6-7-16(14)26-17-5-3-2-4-15(17)19/h2-7,10,12H,8-9,11H2,1H3
InChIKeyNNQXFPGANCAQHW-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.75
Rot. Bonds4

About [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone (PubChem CID 51296298) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
PubChem CID51296298
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CCO1
InChIInChI=1S/C18H17FN2O4S/c1-12-11-20(8-9-25-12)18(22)14-10-13(21(23)24)6-7-16(14)26-17-5-3-2-4-15(17)19/h2-7,10,12H,8-9,11H2,1H3
InChIKeyNNQXFPGANCAQHW-UHFFFAOYSA-N
XLogP3.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.75
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 [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
The IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone (CID 51296298) is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
The canonical SMILES for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CCO1.
What is the InChIKey of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
The InChIKey is NNQXFPGANCAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-12-11-20(8-9-25-12)18(22)14-10-13(21(23)24)6-7-16(14)26-17-5-3-2-4-15(17)19/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone has a molecular weight of 376.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(2-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 51296298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).