3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide

C18H13FN2O5S — CID 3865441

IUPAC3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C18H13FN2O5S/c19-13-2-1-3-18(12-13)27(24,25)20-14-4-8-16(9-5-14)26-17-10-6-15(7-11-17)21(22)23/h1-12,20H
InChIKeySJKIRZDVBKSKMP-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.33
Rot. Bonds6

About 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide

3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide (PubChem CID 3865441) has the molecular formula C18H13FN2O5S and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
PubChem CID3865441
Molecular FormulaC18H13FN2O5S
Molecular Weight388.38 g/mol
Exact Mass388.05
IUPAC Name3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C18H13FN2O5S/c19-13-2-1-3-18(12-13)27(24,25)20-14-4-8-16(9-5-14)26-17-10-6-15(7-11-17)21(22)23/h1-12,20H
InChIKeySJKIRZDVBKSKMP-UHFFFAOYSA-N
XLogP4.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
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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Related Compounds

3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
3-fluoro-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]benzenesulfonamide
CID 24621918
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide
CID 158772154
4-(4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 1355803
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-(2-chloro-6-nitrophenoxy)-N-(4-fluorophenyl)benzenesulfonamide
CID 2797528

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide (CID 3865441) is 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide is O=[N+]([O-])c1ccc(Oc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)cc1.
What is the InChIKey of 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide?
The InChIKey is SJKIRZDVBKSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5S/c19-13-2-1-3-18(12-13)27(24,25)20-14-4-8-16(9-5-14)26-17-10-6-15(7-11-17)21(22)23/h1-12,20H.
What are the key properties of 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide?
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide has a molecular weight of 388.38 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 3865441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).