2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide

C15H13F3N2O6S — CID 18141956

IUPAC2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H13F3N2O6S/c1-25-13-7-6-10(20(21)22)8-14(13)27(23,24)19-11-4-2-3-5-12(11)26-9-15(16,17)18/h2-8,19H,9H2,1H3
InChIKeyAWJYHDBPPDZVIG-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.35
Rot. Bonds7

About 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide

2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide (PubChem CID 18141956) has the molecular formula C15H13F3N2O6S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
PubChem CID18141956
Molecular FormulaC15H13F3N2O6S
Molecular Weight406.34 g/mol
Exact Mass406.04
IUPAC Name2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H13F3N2O6S/c1-25-13-7-6-10(20(21)22)8-14(13)27(23,24)19-11-4-2-3-5-12(11)26-9-15(16,17)18/h2-8,19H,9H2,1H3
InChIKeyAWJYHDBPPDZVIG-UHFFFAOYSA-N
XLogP3.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
2-methoxy-5-nitro-N-[6-(trifluoromethyl)-3-pyridinyl]benzenesulfonamide
CID 166747844
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822705
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68948180
2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 31663976
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417
4-fluoro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 46535021
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide (CID 18141956) is 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OCC(F)(F)F.
What is the InChIKey of 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
The InChIKey is AWJYHDBPPDZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O6S/c1-25-13-7-6-10(20(21)22)8-14(13)27(23,24)19-11-4-2-3-5-12(11)26-9-15(16,17)18/h2-8,19H,9H2,1H3.
What are the key properties of 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide has a molecular weight of 406.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 18141956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).