4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide

C13H11FN2O6S — CID 70121004

IUPAC4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(OCO)c2)ccc1F
InChIInChI=1S/C13H11FN2O6S/c14-12-5-4-11(7-13(12)16(18)19)23(20,21)15-9-2-1-3-10(6-9)22-8-17/h1-7,15,17H,8H2
InChIKeyDBAHESALOYLMRK-UHFFFAOYSA-N
MW342.30 g/mol
LogP1.86
Rot. Bonds6

About 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide

4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 70121004) has the molecular formula C13H11FN2O6S and a molecular weight of 342.30 g/mol. Its IUPAC name is 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
PubChem CID70121004
Molecular FormulaC13H11FN2O6S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(OCO)c2)ccc1F
InChIInChI=1S/C13H11FN2O6S/c14-12-5-4-11(7-13(12)16(18)19)23(20,21)15-9-2-1-3-10(6-9)22-8-17/h1-7,15,17H,8H2
InChIKeyDBAHESALOYLMRK-UHFFFAOYSA-N
XLogP1.86
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
3-fluoro-N-(3-fluorophenyl)-4-nitrobenzenesulfonamide
CID 82813223
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
CID 4599069
N-[3-(2-aminoethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 28755040
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
N-(5-chloro-2-fluorophenyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 4793013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide (CID 70121004) is 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(OCO)c2)ccc1F.
What is the InChIKey of 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is DBAHESALOYLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O6S/c14-12-5-4-11(7-13(12)16(18)19)23(20,21)15-9-2-1-3-10(6-9)22-8-17/h1-7,15,17H,8H2.
What are the key properties of 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide?
4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 70121004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).