N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide

C10H12F3N3O4S — CID 2924955

IUPACN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4S/c1-21(19,20)15-5-4-14-8-3-2-7(10(11,12)13)6-9(8)16(17)18/h2-3,6,14-15H,4-5H2,1H3
InChIKeyGJUVBZLRALUYRB-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.57
Rot. Bonds6

About N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide

N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide (PubChem CID 2924955) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
PubChem CID2924955
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC NameN-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4S/c1-21(19,20)15-5-4-14-8-3-2-7(10(11,12)13)6-9(8)16(17)18/h2-3,6,14-15H,4-5H2,1H3
InChIKeyGJUVBZLRALUYRB-UHFFFAOYSA-N
XLogP1.57
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 27664660
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide (CID 2924955) is N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide?
The InChIKey is GJUVBZLRALUYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-21(19,20)15-5-4-14-8-3-2-7(10(11,12)13)6-9(8)16(17)18/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide?
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide has a molecular weight of 327.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide is sourced from PubChem (CID 2924955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).