N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide

C10H12F3N3O4S — CID 106337802

IUPACN-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H12F3N3O4S/c1-14-21(19,20)5-4-15-9-3-2-7(16(17)18)6-8(9)10(11,12)13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyFBIMPMTZFJLACQ-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.57
Rot. Bonds6

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

N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide (PubChem CID 106337802) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
PubChem CID106337802
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC NameN-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H12F3N3O4S/c1-14-21(19,20)5-4-15-9-3-2-7(16(17)18)6-8(9)10(11,12)13/h2-3,6,14-15H,4-5H2,1H3
InChIKeyFBIMPMTZFJLACQ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
CID 2917172
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide (CID 106337802) is N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide is CNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide?
The InChIKey is FBIMPMTZFJLACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-14-21(19,20)5-4-15-9-3-2-7(16(17)18)6-8(9)10(11,12)13/h2-3,6,14-15H,4-5H2,1H3.
What are the key properties of N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide?
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide 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-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide is sourced from PubChem (CID 106337802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).