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

2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
CID 61481383
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
5-fluoro-2-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473030
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
3-(2,4-difluoro-6-sulfamoylphenoxy)propanamide
CID 82919002
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097

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).