2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide

C10H12BrFN2O6S — CID 103484224

IUPAC2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
SMILESNS(=O)(=O)CCOCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O6S/c11-7-5-9(14(15)16)10(6-8(7)12)20-2-1-19-3-4-21(13,17)18/h5-6H,1-4H2,(H2,13,17,18)
InChIKeyQOHQMNIBAICXHX-UHFFFAOYSA-N
MW387.18 g/mol
LogP1.18
Rot. Bonds8

About 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide

2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide (PubChem CID 103484224) has the molecular formula C10H12BrFN2O6S and a molecular weight of 387.18 g/mol. Its IUPAC name is 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
PubChem CID103484224
Molecular FormulaC10H12BrFN2O6S
Molecular Weight387.18 g/mol
Exact Mass385.96
IUPAC Name2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
SMILESNS(=O)(=O)CCOCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O6S/c11-7-5-9(14(15)16)10(6-8(7)12)20-2-1-19-3-4-21(13,17)18/h5-6H,1-4H2,(H2,13,17,18)
InChIKeyQOHQMNIBAICXHX-UHFFFAOYSA-N
XLogP1.18
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonyl chloride
CID 103484203
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-[2-(4-methoxy-3-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103202309
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
2-[2-(5-bromo-2-fluorophenoxy)ethoxy]ethanesulfonamide
CID 114677162
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide?
The IUPAC name of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide (CID 103484224) is 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide.
What is the SMILES notation for 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide?
The canonical SMILES for 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide is NS(=O)(=O)CCOCCOc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide?
The InChIKey is QOHQMNIBAICXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O6S/c11-7-5-9(14(15)16)10(6-8(7)12)20-2-1-19-3-4-21(13,17)18/h5-6H,1-4H2,(H2,13,17,18).
What are the key properties of 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide?
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide has a molecular weight of 387.18 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide is sourced from PubChem (CID 103484224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).