2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide

C12H18FN3O3S — CID 43587604

IUPAC2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H18FN3O3S/c1-4-16(8-12(17)15(2)3)20(18,19)11-7-9(14)5-6-10(11)13/h5-7H,4,8,14H2,1-3H3
InChIKeyPXMIJVJGYGMJLN-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.51
Rot. Bonds5

About 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide

2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 43587604) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
PubChem CID43587604
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C12H18FN3O3S/c1-4-16(8-12(17)15(2)3)20(18,19)11-7-9(14)5-6-10(11)13/h5-7H,4,8,14H2,1-3H3
InChIKeyPXMIJVJGYGMJLN-UHFFFAOYSA-N
XLogP0.51
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103101009
2-[(5-amino-2,3-difluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 65020746
2-[(4-amino-2-chlorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587561
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 63288245
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
5-amino-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61140970
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
5-amino-N-ethyl-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43265424
2-[ethyl-(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]acetamide
CID 103101779
5-amino-2-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61140112
5-amino-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113475408
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101051

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide (CID 43587604) is 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is PXMIJVJGYGMJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-4-16(8-12(17)15(2)3)20(18,19)11-7-9(14)5-6-10(11)13/h5-7H,4,8,14H2,1-3H3.
What are the key properties of 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide?
2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 303.36 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 43587604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).