N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide

C14H11F3N2O5S — CID 3847210

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O5S/c1-24-12-7-6-9(14(15,16)17)8-10(12)18-25(22,23)13-5-3-2-4-11(13)19(20)21/h2-8,18H,1H3
InChIKeyWQECUHXVBZUXJO-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.42
Rot. Bonds5

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide

N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide (PubChem CID 3847210) has the molecular formula C14H11F3N2O5S and a molecular weight of 376.31 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
PubChem CID3847210
Molecular FormulaC14H11F3N2O5S
Molecular Weight376.31 g/mol
Exact Mass376.03
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O5S/c1-24-12-7-6-9(14(15,16)17)8-10(12)18-25(22,23)13-5-3-2-4-11(13)19(20)21/h2-8,18H,1H3
InChIKeyWQECUHXVBZUXJO-UHFFFAOYSA-N
XLogP3.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3670999
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-[2-bromo-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3673707
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956
N-(5-tert-butyl-2-methoxyphenyl)-3,4-difluorobenzenesulfonamide
CID 2106216
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide (CID 3847210) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide is COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is WQECUHXVBZUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5S/c1-24-12-7-6-9(14(15,16)17)8-10(12)18-25(22,23)13-5-3-2-4-11(13)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 376.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3847210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).