N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide

C15H13BrF2N2O5S — CID 77411387

IUPACN-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC(CO)(CF)c1cc(Br)ccc1F
InChIInChI=1S/C15H13BrF2N2O5S/c16-10-5-6-12(18)11(7-10)15(8-17,9-21)19-26(24,25)14-4-2-1-3-13(14)20(22)23/h1-7,19,21H,8-9H2
InChIKeyLBOJOJTUHIXGLG-UHFFFAOYSA-N
MW451.25 g/mol
LogP2.63
Rot. Bonds7

About N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide

N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 77411387) has the molecular formula C15H13BrF2N2O5S and a molecular weight of 451.25 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID77411387
Molecular FormulaC15H13BrF2N2O5S
Molecular Weight451.25 g/mol
Exact Mass449.97
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC(CO)(CF)c1cc(Br)ccc1F
InChIInChI=1S/C15H13BrF2N2O5S/c16-10-5-6-12(18)11(7-10)15(8-17,9-21)19-26(24,25)14-4-2-1-3-13(14)20(22)23/h1-7,19,21H,8-9H2
InChIKeyLBOJOJTUHIXGLG-UHFFFAOYSA-N
XLogP2.63
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide (CID 77411387) is N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NC(CO)(CF)c1cc(Br)ccc1F.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is LBOJOJTUHIXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O5S/c16-10-5-6-12(18)11(7-10)15(8-17,9-21)19-26(24,25)14-4-2-1-3-13(14)20(22)23/h1-7,19,21H,8-9H2.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide?
N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 451.25 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)-1-fluoro-3-hydroxypropan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 77411387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).