2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide

C11H12FN3O2S — CID 81192164

IUPAC2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CS(=O)c1ccc(N)cc1F
InChIInChI=1S/C11H12FN3O2S/c12-9-6-8(14)2-3-10(9)18(17)7-11(16)15-5-1-4-13/h2-3,6H,1,5,7,14H2,(H,15,16)
InChIKeyOJVNUWXMJFVKAW-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.55
Rot. Bonds5

About 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide

2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide (PubChem CID 81192164) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
PubChem CID81192164
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CS(=O)c1ccc(N)cc1F
InChIInChI=1S/C11H12FN3O2S/c12-9-6-8(14)2-3-10(9)18(17)7-11(16)15-5-1-4-13/h2-3,6H,1,5,7,14H2,(H,15,16)
InChIKeyOJVNUWXMJFVKAW-UHFFFAOYSA-N
XLogP0.55
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-chlorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
CID 81202421
2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
CID 61368440
2-(4-amino-2-fluorophenyl)sulfinyl-N-phenylacetamide
CID 81192912
2-(4-amino-2-fluorophenyl)sulfonyl-N-(2-cyanoethyl)acetamide
CID 81191698
2-(4-amino-2-fluorophenyl)sulfinyl-N-pentan-2-ylacetamide
CID 81191932
2-(4-amino-2-fluorophenyl)sulfinyl-N-(3-methylphenyl)acetamide
CID 81184637
2-(4-amino-2-fluorophenyl)sulfinyl-N-(3-bromophenyl)acetamide
CID 81184638
2-(4-amino-2-bromophenyl)sulfinyl-N-(cyclopropylmethyl)acetamide
CID 82833615
N-(5-amino-2-fluorophenyl)-2-(2-fluorophenyl)sulfinylacetamide
CID 61301651
2-(5-amino-2-chlorophenyl)sulfinyl-N-propylacetamide
CID 81201988
N-(5-amino-2-methylphenyl)-2-(2-fluorophenyl)sulfinylacetamide
CID 61302033
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide (CID 81192164) is 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CS(=O)c1ccc(N)cc1F.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
The InChIKey is OJVNUWXMJFVKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c12-9-6-8(14)2-3-10(9)18(17)7-11(16)15-5-1-4-13/h2-3,6H,1,5,7,14H2,(H,15,16).
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide has a molecular weight of 269.30 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 81192164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).