2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide

C10H13F2N3O4S — CID 106337659

IUPAC2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C10H13F2N3O4S/c1-13-20(18,19)5-4-14-9-3-2-7(15(16)17)6-8(9)10(11)12/h2-3,6,10,13-14H,4-5H2,1H3
InChIKeyPXOKRPQXZZKYFT-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.49
Rot. Bonds7

About 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide

2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide (PubChem CID 106337659) has the molecular formula C10H13F2N3O4S and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
PubChem CID106337659
Molecular FormulaC10H13F2N3O4S
Molecular Weight309.29 g/mol
Exact Mass309.06
IUPAC Name2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C10H13F2N3O4S/c1-13-20(18,19)5-4-14-9-3-2-7(15(16)17)6-8(9)10(11)12/h2-3,6,10,13-14H,4-5H2,1H3
InChIKeyPXOKRPQXZZKYFT-UHFFFAOYSA-N
XLogP1.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.49
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

2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide?
The IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide (CID 106337659) is 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide?
The InChIKey is PXOKRPQXZZKYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O4S/c1-13-20(18,19)5-4-14-9-3-2-7(15(16)17)6-8(9)10(11)12/h2-3,6,10,13-14H,4-5H2,1H3.
What are the key properties of 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide?
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide has a molecular weight of 309.29 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide is sourced from PubChem (CID 106337659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).