4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide

C13H9F3N2O5S — CID 18148007

IUPAC4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9F3N2O5S/c1-23-7-2-5-11(10(6-7)18(19)20)24(21,22)17-9-4-3-8(14)12(15)13(9)16/h2-6,17H,1H3
InChIKeyLZCPYWDAOQBAHT-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.82
Rot. Bonds5

About 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide

4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide (PubChem CID 18148007) has the molecular formula C13H9F3N2O5S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
PubChem CID18148007
Molecular FormulaC13H9F3N2O5S
Molecular Weight362.29 g/mol
Exact Mass362.02
IUPAC Name4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9F3N2O5S/c1-23-7-2-5-11(10(6-7)18(19)20)24(21,22)17-9-4-3-8(14)12(15)13(9)16/h2-6,17H,1H3
InChIKeyLZCPYWDAOQBAHT-UHFFFAOYSA-N
XLogP2.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(2,4-dimethoxyphenyl)-2,3,4-trifluorobenzenesulfonamide
CID 2621668
N-(3-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147954
methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 47077076
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147940
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide (CID 18148007) is 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The InChIKey is LZCPYWDAOQBAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5S/c1-23-7-2-5-11(10(6-7)18(19)20)24(21,22)17-9-4-3-8(14)12(15)13(9)16/h2-6,17H,1H3.
What are the key properties of 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 18148007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).