4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine

C16H15FN2O5S2 — CID 4814430

IUPAC4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O5S2/c17-12-1-3-13(4-2-12)25-16-6-5-14(11-15(16)19(20)21)26(22,23)18-7-9-24-10-8-18/h1-6,11H,7-10H2
InChIKeySTXYSCURORBUHE-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.91
Rot. Bonds5

About 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine

4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine (PubChem CID 4814430) has the molecular formula C16H15FN2O5S2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
PubChem CID4814430
Molecular FormulaC16H15FN2O5S2
Molecular Weight398.44 g/mol
Exact Mass398.04
IUPAC Name4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O5S2/c17-12-1-3-13(4-2-12)25-16-6-5-14(11-15(16)19(20)21)26(22,23)18-7-9-24-10-8-18/h1-6,11H,7-10H2
InChIKeySTXYSCURORBUHE-UHFFFAOYSA-N
XLogP2.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
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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Related Compounds

4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
N-cycloheptyl-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 3318997
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 4967325
N-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 4242664
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
CID 4816086
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine (CID 4814430) is 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is STXYSCURORBUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S2/c17-12-1-3-13(4-2-12)25-16-6-5-14(11-15(16)19(20)21)26(22,23)18-7-9-24-10-8-18/h1-6,11H,7-10H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine?
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 398.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4814430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).