2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide

C9H12FN3O4S — CID 114175329

IUPAC2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H12FN3O4S/c1-11-18(16,17)3-2-12-8-4-7(10)5-9(6-8)13(14)15/h4-6,11-12H,2-3H2,1H3
InChIKeyHILMWOLJWKKEBE-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.69
Rot. Bonds6

About 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide

2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide (PubChem CID 114175329) has the molecular formula C9H12FN3O4S and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
PubChem CID114175329
Molecular FormulaC9H12FN3O4S
Molecular Weight277.28 g/mol
Exact Mass277.05
IUPAC Name2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H12FN3O4S/c1-11-18(16,17)3-2-12-8-4-7(10)5-9(6-8)13(14)15/h4-6,11-12H,2-3H2,1H3
InChIKeyHILMWOLJWKKEBE-UHFFFAOYSA-N
XLogP0.69
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.69
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 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide 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-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
2-[2-(3-fluoro-5-nitroanilino)ethoxy]ethanol
CID 62498468
2-(3-fluoro-5-nitroanilino)ethyl carbamate
CID 83204045
methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate
CID 107334388
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484183

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide?
The IUPAC name of 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide (CID 114175329) is 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide?
The InChIKey is HILMWOLJWKKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4S/c1-11-18(16,17)3-2-12-8-4-7(10)5-9(6-8)13(14)15/h4-6,11-12H,2-3H2,1H3.
What are the key properties of 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide?
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide has a molecular weight of 277.28 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide is sourced from PubChem (CID 114175329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).