N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide

C9H13FN2O4S2 — CID 63245465

IUPACN-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(F)cc1N
InChIInChI=1S/C9H13FN2O4S2/c1-17(13,14)4-5-18(15,16)12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5,11H2,1H3
InChIKeyNULRDFKEJJMVPJ-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.19
Rot. Bonds5

About N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide

N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide (PubChem CID 63245465) has the molecular formula C9H13FN2O4S2 and a molecular weight of 296.34 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
PubChem CID63245465
Molecular FormulaC9H13FN2O4S2
Molecular Weight296.34 g/mol
Exact Mass296.03
IUPAC NameN-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(F)cc1N
InChIInChI=1S/C9H13FN2O4S2/c1-17(13,14)4-5-18(15,16)12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5,11H2,1H3
InChIKeyNULRDFKEJJMVPJ-UHFFFAOYSA-N
XLogP0.19
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
CID 64787480
N-(4-amino-2-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 63245426
N-(2-amino-4-bromophenyl)propane-1-sulfonamide
CID 29008435
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
N-(2-amino-4-fluorophenyl)benzenesulfonamide
CID 16778352
N-(2-amino-5-fluorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594056
N-(4-fluoro-2-iodophenyl)-1-methylsulfonylmethanesulfonamide
CID 82843139
2-amino-N-(5-fluoro-2-methylphenyl)ethanesulfonamide
CID 16783174
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
N-(2-amino-4-fluorophenyl)-3-bromothiophene-2-sulfonamide
CID 54947239

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide (CID 63245465) is N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(F)cc1N.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is NULRDFKEJJMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O4S2/c1-17(13,14)4-5-18(15,16)12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5,11H2,1H3.
What are the key properties of N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide?
N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 296.34 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63245465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).