N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide

C15H11F3N2O6S — CID 177397515

IUPACN-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H11F3N2O6S/c16-15(17,18)9-26-12-7-3-1-5-10(12)14(21)19-27(24,25)13-8-4-2-6-11(13)20(22)23/h1-8H,9H2,(H,19,21)
InChIKeyRFHIBRVBMYXFHC-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.65
Rot. Bonds6

About N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide

N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 177397515) has the molecular formula C15H11F3N2O6S and a molecular weight of 404.32 g/mol. Its IUPAC name is N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID177397515
Molecular FormulaC15H11F3N2O6S
Molecular Weight404.32 g/mol
Exact Mass404.03
IUPAC NameN-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H11F3N2O6S/c16-15(17,18)9-26-12-7-3-1-5-10(12)14(21)19-27(24,25)13-8-4-2-6-11(13)20(22)23/h1-8H,9H2,(H,19,21)
InChIKeyRFHIBRVBMYXFHC-UHFFFAOYSA-N
XLogP2.65
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.65
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-ethyl-N-(2-nitrophenyl)sulfonyl-4-(2-propoxyphenyl)benzamide
CID 175659166
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide
CID 34139784
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 26420522
methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
CID 177472836
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide (CID 177397515) is N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide is O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1OCC(F)(F)F.
What is the InChIKey of N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is RFHIBRVBMYXFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O6S/c16-15(17,18)9-26-12-7-3-1-5-10(12)14(21)19-27(24,25)13-8-4-2-6-11(13)20(22)23/h1-8H,9H2,(H,19,21).
What are the key properties of N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 404.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 177397515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).