N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide

C13H9F3N2O6S2 — CID 71383905

IUPACN-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O6S2/c14-13(15,16)26(23,24)17-11-8-9(18(19)20)6-7-12(11)25(21,22)10-4-2-1-3-5-10/h1-8,17H
InChIKeyIPFMZFUOFDXCMU-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 71383905) has the molecular formula C13H9F3N2O6S2 and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID71383905
Molecular FormulaC13H9F3N2O6S2
Molecular Weight410.35 g/mol
Exact Mass409.99
IUPAC NameN-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O6S2/c14-13(15,16)26(23,24)17-11-8-9(18(19)20)6-7-12(11)25(21,22)10-4-2-1-3-5-10/h1-8,17H
InChIKeyIPFMZFUOFDXCMU-UHFFFAOYSA-N
XLogP2.69
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.69
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

5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-(2-cyclohexyloxy-4-nitrophenyl)-1,1,1-trifluoromethanesulfonamide
CID 14771324
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
1-nitro-2-(3-nitrophenyl)sulfonylbenzene
CID 4034732
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
3-(benzenesulfonyl)-6-nitrochromen-2-one
CID 2134713
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide
CID 168520949
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide (CID 71383905) is N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is IPFMZFUOFDXCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O6S2/c14-13(15,16)26(23,24)17-11-8-9(18(19)20)6-7-12(11)25(21,22)10-4-2-1-3-5-10/h1-8,17H.
What are the key properties of N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 410.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71383905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).