2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide

C9H8FN5O5S — CID 106407846

IUPAC2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
SMILESNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCc1ncon1
InChIInChI=1S/C9H8FN5O5S/c10-6-1-5(15(16)17)2-7(11)9(6)21(18,19)13-3-8-12-4-20-14-8/h1-2,4,13H,3,11H2
InChIKeyRLYRXECTFIAFSI-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.18
Rot. Bonds5

About 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide

2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide (PubChem CID 106407846) has the molecular formula C9H8FN5O5S and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
PubChem CID106407846
Molecular FormulaC9H8FN5O5S
Molecular Weight317.26 g/mol
Exact Mass317.02
IUPAC Name2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
SMILESNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCc1ncon1
InChIInChI=1S/C9H8FN5O5S/c10-6-1-5(15(16)17)2-7(11)9(6)21(18,19)13-3-8-12-4-20-14-8/h1-2,4,13H,3,11H2
InChIKeyRLYRXECTFIAFSI-UHFFFAOYSA-N
XLogP0.18
TPSA154.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4,6-difluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106406985
4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106407782
5-amino-2-fluoro-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392187
5-amino-2-bromo-4-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392188
2-amino-5-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392142
4-amino-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106402302
5-amino-2,3-difluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392115
2-amino-N-(2-ethoxyethyl)-6-fluoro-4-nitrobenzenesulfonamide
CID 62164203
2-amino-N-[2-(dimethylamino)propyl]-6-fluoro-4-nitrobenzenesulfonamide
CID 62158104
2-amino-N-cyclobutyl-6-fluoro-4-nitrobenzenesulfonamide
CID 62415034
2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564716
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 114182887

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide (CID 106407846) is 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide is Nc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCc1ncon1.
What is the InChIKey of 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
The InChIKey is RLYRXECTFIAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O5S/c10-6-1-5(15(16)17)2-7(11)9(6)21(18,19)13-3-8-12-4-20-14-8/h1-2,4,13H,3,11H2.
What are the key properties of 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide?
2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide has a molecular weight of 317.26 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106407846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).