N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

C14H11F3N2O5S — CID 169373053

IUPACN-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C14H11F3N2O5S/c1-8-2-4-9(5-3-8)25(23,24)18-11-6-10(14(15,16)17)12(19(21)22)7-13(11)20/h2-7,18,20H,1H3
InChIKeyQRUALSODBFRPQC-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.43
Rot. Bonds4

About N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169373053) has the molecular formula C14H11F3N2O5S and a molecular weight of 376.31 g/mol. Its IUPAC name is N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169373053
Molecular FormulaC14H11F3N2O5S
Molecular Weight376.31 g/mol
Exact Mass376.03
IUPAC NameN-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C14H11F3N2O5S/c1-8-2-4-9(5-3-8)25(23,24)18-11-6-10(14(15,16)17)12(19(21)22)7-13(11)20/h2-7,18,20H,1H3
InChIKeyQRUALSODBFRPQC-UHFFFAOYSA-N
XLogP3.43
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
4-methyl-N-[2-nitro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 102196173
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
N-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370810
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (CID 169373053) is N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2O)cc1.
What is the InChIKey of N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is QRUALSODBFRPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5S/c1-8-2-4-9(5-3-8)25(23,24)18-11-6-10(14(15,16)17)12(19(21)22)7-13(11)20/h2-7,18,20H,1H3.
What are the key properties of N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 376.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).