4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide

C10H13BrN2O5S — CID 103013076

IUPAC4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
SMILESNS(=O)(=O)CCCCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H13BrN2O5S/c11-9-4-3-8(13(14)15)7-10(9)18-5-1-2-6-19(12,16)17/h3-4,7H,1-2,5-6H2,(H2,12,16,17)
InChIKeyXJKGKKGGCPMFIB-UHFFFAOYSA-N
MW353.19 g/mol
LogP1.80
Rot. Bonds7

About 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide

4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide (PubChem CID 103013076) has the molecular formula C10H13BrN2O5S and a molecular weight of 353.19 g/mol. Its IUPAC name is 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide.

Molecular Properties

Compound Name4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
PubChem CID103013076
Molecular FormulaC10H13BrN2O5S
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
SMILESNS(=O)(=O)CCCCOc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H13BrN2O5S/c11-9-4-3-8(13(14)15)7-10(9)18-5-1-2-6-19(12,16)17/h3-4,7H,1-2,5-6H2,(H2,12,16,17)
InChIKeyXJKGKKGGCPMFIB-UHFFFAOYSA-N
XLogP1.80
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
2-amino-5-(2-bromo-5-nitrophenoxy)-2-ethylpentanenitrile
CID 106804959
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
4-(2,5-dibromo-4-methoxyphenoxy)butane-1-sulfonamide
CID 79403949
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide?
The IUPAC name of 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide (CID 103013076) is 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide.
What is the SMILES notation for 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide?
The canonical SMILES for 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide is NS(=O)(=O)CCCCOc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide?
The InChIKey is XJKGKKGGCPMFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5S/c11-9-4-3-8(13(14)15)7-10(9)18-5-1-2-6-19(12,16)17/h3-4,7H,1-2,5-6H2,(H2,12,16,17).
What are the key properties of 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide?
4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide has a molecular weight of 353.19 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide is sourced from PubChem (CID 103013076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).