2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide

C9H10F3N3O4S — CID 43552389

IUPAC2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)7-5-6(1-2-8(7)15(16)17)14-3-4-20(13,18)19/h1-2,5,14H,3-4H2,(H2,13,18,19)
InChIKeyAOARALANKYPEGM-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.31
Rot. Bonds5

About 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide

2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide (PubChem CID 43552389) has the molecular formula C9H10F3N3O4S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
PubChem CID43552389
Molecular FormulaC9H10F3N3O4S
Molecular Weight313.26 g/mol
Exact Mass313.03
IUPAC Name2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)7-5-6(1-2-8(7)15(16)17)14-3-4-20(13,18)19/h1-2,5,14H,3-4H2,(H2,13,18,19)
InChIKeyAOARALANKYPEGM-UHFFFAOYSA-N
XLogP1.31
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
3-[2-[4-nitro-3-(trifluoromethyl)anilino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154749958

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide?
The IUPAC name of 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide (CID 43552389) is 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide.
What is the SMILES notation for 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide?
The canonical SMILES for 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide is NS(=O)(=O)CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide?
The InChIKey is AOARALANKYPEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S/c10-9(11,12)7-5-6(1-2-8(7)15(16)17)14-3-4-20(13,18)19/h1-2,5,14H,3-4H2,(H2,13,18,19).
What are the key properties of 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide?
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide has a molecular weight of 313.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide is sourced from PubChem (CID 43552389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).