4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide

C12H15FN2O5S — CID 114466891

IUPAC4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5S/c1-9(2)8-20-6-5-14-21(18,19)12-4-3-10(13)7-11(12)15(16)17/h3-4,7,14H,1,5-6,8H2,2H3
InChIKeyBNUDGCHYSDZMTN-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.60
Rot. Bonds8

About 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide

4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 114466891) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
PubChem CID114466891
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5S/c1-9(2)8-20-6-5-14-21(18,19)12-4-3-10(13)7-11(12)15(16)17/h3-4,7,14H,1,5-6,8H2,2H3
InChIKeyBNUDGCHYSDZMTN-UHFFFAOYSA-N
XLogP1.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 113258225
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
CID 115698751
N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43246366
5-amino-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464982
4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-nitrobenzenesulfonamide
CID 106143674
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824
N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62498938
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464970
2-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698735

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide (CID 114466891) is 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide is C=C(C)COCCNS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is BNUDGCHYSDZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-9(2)8-20-6-5-14-21(18,19)12-4-3-10(13)7-11(12)15(16)17/h3-4,7,14H,1,5-6,8H2,2H3.
What are the key properties of 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide?
4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 114466891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).