2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide

C10H13BrFN3O4S — CID 106338797

IUPAC2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrFN3O4S/c1-14(2)20(18,19)4-3-13-9-5-7(11)8(12)6-10(9)15(16)17/h5-6,13H,3-4H2,1-2H3
InChIKeyUCAAOSAYYAOEER-UHFFFAOYSA-N
MW370.20 g/mol
LogP1.80
Rot. Bonds6

About 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide

2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide (PubChem CID 106338797) has the molecular formula C10H13BrFN3O4S and a molecular weight of 370.20 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
PubChem CID106338797
Molecular FormulaC10H13BrFN3O4S
Molecular Weight370.20 g/mol
Exact Mass368.98
IUPAC Name2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrFN3O4S/c1-14(2)20(18,19)4-3-13-9-5-7(11)8(12)6-10(9)15(16)17/h5-6,13H,3-4H2,1-2H3
InChIKeyUCAAOSAYYAOEER-UHFFFAOYSA-N
XLogP1.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
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 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide 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

2-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylethanesulfonamide
CID 106334547
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide (CID 106338797) is 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide?
The InChIKey is UCAAOSAYYAOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3O4S/c1-14(2)20(18,19)4-3-13-9-5-7(11)8(12)6-10(9)15(16)17/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide?
2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide has a molecular weight of 370.20 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106338797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).