4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide

C15H13F3N2O5S2 — CID 16962565

IUPAC4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13F3N2O5S2/c1-25-13-7-6-10(8-12(13)20(21)22)27(23,24)19-11-4-2-3-5-14(11)26-9-15(16,17)18/h2-8,19H,9H2,1H3
InChIKeyLUBOBTMYPBJOTD-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.06
Rot. Bonds7

About 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide

4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide (PubChem CID 16962565) has the molecular formula C15H13F3N2O5S2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
PubChem CID16962565
Molecular FormulaC15H13F3N2O5S2
Molecular Weight422.41 g/mol
Exact Mass422.02
IUPAC Name4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13F3N2O5S2/c1-25-13-7-6-10(8-12(13)20(21)22)27(23,24)19-11-4-2-3-5-14(11)26-9-15(16,17)18/h2-8,19H,9H2,1H3
InChIKeyLUBOBTMYPBJOTD-UHFFFAOYSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.06
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

N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzamide
CID 26982526
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide (CID 16962565) is 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccccc2SCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide?
The InChIKey is LUBOBTMYPBJOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5S2/c1-25-13-7-6-10(8-12(13)20(21)22)27(23,24)19-11-4-2-3-5-14(11)26-9-15(16,17)18/h2-8,19H,9H2,1H3.
What are the key properties of 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide?
4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide has a molecular weight of 422.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16962565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).