3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide

C12H15F2N3O5S — CID 133297222

IUPAC3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C12H15F2N3O5S/c1-12(2,10(15)18)6-16-8-4-3-7(5-9(8)17(19)20)23(21,22)11(13)14/h3-5,11,16H,6H2,1-2H3,(H2,15,18)
InChIKeyOYHRKSWEJGMTNQ-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.51
Rot. Bonds7

About 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide

3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide (PubChem CID 133297222) has the molecular formula C12H15F2N3O5S and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
PubChem CID133297222
Molecular FormulaC12H15F2N3O5S
Molecular Weight351.33 g/mol
Exact Mass351.07
IUPAC Name3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C12H15F2N3O5S/c1-12(2,10(15)18)6-16-8-4-3-7(5-9(8)17(19)20)23(21,22)11(13)14/h3-5,11,16H,6H2,1-2H3,(H2,15,18)
InChIKeyOYHRKSWEJGMTNQ-UHFFFAOYSA-N
XLogP1.51
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide 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

3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133399716
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide (CID 133297222) is 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide is CC(C)(CNc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide?
The InChIKey is OYHRKSWEJGMTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O5S/c1-12(2,10(15)18)6-16-8-4-3-7(5-9(8)17(19)20)23(21,22)11(13)14/h3-5,11,16H,6H2,1-2H3,(H2,15,18).
What are the key properties of 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide?
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide has a molecular weight of 351.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide is sourced from PubChem (CID 133297222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).