3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide

C11H13FN2O5S — CID 114473027

IUPAC3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
SMILESC=C(C)CCOc1c(F)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H13FN2O5S/c1-7(2)3-4-19-11-9(12)5-8(14(15)16)6-10(11)20(13,17)18/h5-6H,1,3-4H2,2H3,(H2,13,17,18)
InChIKeyHSIVSJGGVNSZJR-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.73
Rot. Bonds6

About 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide

3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide (PubChem CID 114473027) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
PubChem CID114473027
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
SMILESC=C(C)CCOc1c(F)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H13FN2O5S/c1-7(2)3-4-19-11-9(12)5-8(14(15)16)6-10(11)20(13,17)18/h5-6H,1,3-4H2,2H3,(H2,13,17,18)
InChIKeyHSIVSJGGVNSZJR-UHFFFAOYSA-N
XLogP1.73
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-amino-N-(4-ethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3388852
2-Methoxy-5-nitrobenzene-1-sulfonyl chloride
CID 12406975
2-Methoxy-5-nitrobenzene-1-sulfonamide
CID 12406976
4-Fluoro-2-methoxy-5-nitrobenzene-1-sulfonyl chloride
CID 58022358
N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2829315
4-(4-Nitrophenoxy)benzenesulfonamide
CID 779834
N-(4-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 786664
N-(4-ethoxyphenyl)-3-nitrobenzenesulfonamide
CID 3549027
2-Ethenylsulfonyl-1-methoxy-4-nitrobenzene
CID 23466897
N-(4-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822319
N-(4-fluoro-2-methylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823311
2-(2-Methoxyethoxy)-5-nitrobenzenesulfonyl chloride
CID 12931437

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide (CID 114473027) is 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide is C=C(C)CCOc1c(F)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide?
The InChIKey is HSIVSJGGVNSZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-7(2)3-4-19-11-9(12)5-8(14(15)16)6-10(11)20(13,17)18/h5-6H,1,3-4H2,2H3,(H2,13,17,18).
What are the key properties of 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide?
3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide has a molecular weight of 304.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114473027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).