N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide

C15H11FN4O5S — CID 110319229

IUPACN-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCc2nnc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C15H11FN4O5S/c16-11-6-4-10(5-7-11)15-19-18-14(25-15)9-17-26(23,24)13-3-1-2-12(8-13)20(21)22/h1-8,17H,9H2
InChIKeyDLANHGBNQJRTCP-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.26
Rot. Bonds6

About N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide

N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 110319229) has the molecular formula C15H11FN4O5S and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide
PubChem CID110319229
Molecular FormulaC15H11FN4O5S
Molecular Weight378.34 g/mol
Exact Mass378.04
IUPAC NameN-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCc2nnc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C15H11FN4O5S/c16-11-6-4-10(5-7-11)15-19-18-14(25-15)9-17-26(23,24)13-3-1-2-12(8-13)20(21)22/h1-8,17H,9H2
InChIKeyDLANHGBNQJRTCP-UHFFFAOYSA-N
XLogP2.26
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110320165
3-chloro-N-[2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzenesulfonamide
CID 110321156
3-nitro-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322553
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319836
4-methyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319458
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363
N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90552761
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 42269725
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
CID 41241418
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110318486

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide (CID 110319229) is N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCc2nnc(-c3ccc(F)cc3)o2)c1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is DLANHGBNQJRTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O5S/c16-11-6-4-10(5-7-11)15-19-18-14(25-15)9-17-26(23,24)13-3-1-2-12(8-13)20(21)22/h1-8,17H,9H2.
What are the key properties of N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide?
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 378.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110319229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).