N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C12H8ClFN2O5S — CID 31579049

IUPACN-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)ccc1O
InChIInChI=1S/C12H8ClFN2O5S/c13-7-1-3-10(9(14)5-7)15-22(20,21)8-2-4-12(17)11(6-8)16(18)19/h1-6,15,17H
InChIKeyCINSZDKUSCNSQN-UHFFFAOYSA-N
MW346.72 g/mol
LogP2.89
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 31579049) has the molecular formula C12H8ClFN2O5S and a molecular weight of 346.72 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID31579049
Molecular FormulaC12H8ClFN2O5S
Molecular Weight346.72 g/mol
Exact Mass345.98
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)ccc1O
InChIInChI=1S/C12H8ClFN2O5S/c13-7-1-3-10(9(14)5-7)15-22(20,21)8-2-4-12(17)11(6-8)16(18)19/h1-6,15,17H
InChIKeyCINSZDKUSCNSQN-UHFFFAOYSA-N
XLogP2.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.72
LogP ≤ 52.89
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

Benzenesulfonamide, 4-hydroxy-3-nitro-
CID 90631
N-(2-hydroxyphenyl)-3-nitrobenzenesulfonamide
CID 2835148
N-(4-chloro-2-hydroxyphenyl)benzenesulfonamide
CID 800888
3-amino-N-(2-chlorophenyl)-4-hydroxybenzene-1-sulfonamide
CID 3725514
N-(5-chloro-2-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 804372
4-hydroxy-3-nitro-N-(3-sulfamoylphenyl)benzenesulfonamide
CID 2833650
N-(5-chloro-2-hydroxyphenyl)-4-fluorobenzenesulfonamide
CID 2239739
3-Amino-N-(3-chloro-phenyl)-4-hydroxy-benzenesulfonamide
CID 3604951
N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide
CID 2872973
4-hydroxy-N-methyl-3-nitrobenzenesulphonamide
CID 66779
6-chloro-2-hydroxy-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 57232597
4-chloro-N-(4-fluoro-2-hydroxyphenyl)benzenesulfonamide
CID 63678039

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 31579049) is N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)ccc1O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is CINSZDKUSCNSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O5S/c13-7-1-3-10(9(14)5-7)15-22(20,21)8-2-4-12(17)11(6-8)16(18)19/h1-6,15,17H.
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 346.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 31579049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).