2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

C9H9F3N2O5S — CID 103834025

IUPAC2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O5S/c10-9(11,12)8(15)5-13-20(18,19)7-4-2-1-3-6(7)14(16)17/h1-4,8,13,15H,5H2
InChIKeyXBYCTHDWHQDXOH-UHFFFAOYSA-N
MW314.24 g/mol
LogP0.80
Rot. Bonds5

About 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (PubChem CID 103834025) has the molecular formula C9H9F3N2O5S and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
PubChem CID103834025
Molecular FormulaC9H9F3N2O5S
Molecular Weight314.24 g/mol
Exact Mass314.02
IUPAC Name2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O5S/c10-9(11,12)8(15)5-13-20(18,19)7-4-2-1-3-6(7)14(16)17/h1-4,8,13,15H,5H2
InChIKeyXBYCTHDWHQDXOH-UHFFFAOYSA-N
XLogP0.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 50.80
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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Related Compounds

2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 21426690
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 41455064
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (CID 103834025) is 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The InChIKey is XBYCTHDWHQDXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O5S/c10-9(11,12)8(15)5-13-20(18,19)7-4-2-1-3-6(7)14(16)17/h1-4,8,13,15H,5H2.
What are the key properties of 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide has a molecular weight of 314.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 103834025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).