1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide

C9H9F3N2O4S — CID 3734550

IUPAC1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H9F3N2O4S/c10-9(11,12)6-13-19(17,18)5-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6H2
InChIKeyIQHOGVWFSUVKJU-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.58
Rot. Bonds5

About 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 3734550) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID3734550
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H9F3N2O4S/c10-9(11,12)6-13-19(17,18)5-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6H2
InChIKeyIQHOGVWFSUVKJU-UHFFFAOYSA-N
XLogP1.58
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624312
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 103352843
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 3734550) is 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is IQHOGVWFSUVKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4S/c10-9(11,12)6-13-19(17,18)5-7-3-1-2-4-8(7)14(15)16/h1-4,13H,5-6H2.
What are the key properties of 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 298.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 3734550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).