2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide

C11H13N3O2S — CID 61368440

IUPAC2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CS(=O)c1ccccc1N
InChIInChI=1S/C11H13N3O2S/c12-6-3-7-14-11(15)8-17(16)10-5-2-1-4-9(10)13/h1-2,4-5H,3,7-8,13H2,(H,14,15)
InChIKeyHNQJVLIBTAKWCL-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.41
Rot. Bonds5

About 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide

2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide (PubChem CID 61368440) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
PubChem CID61368440
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CS(=O)c1ccccc1N
InChIInChI=1S/C11H13N3O2S/c12-6-3-7-14-11(15)8-17(16)10-5-2-1-4-9(10)13/h1-2,4-5H,3,7-8,13H2,(H,14,15)
InChIKeyHNQJVLIBTAKWCL-UHFFFAOYSA-N
XLogP0.41
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.41
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-(4-amino-2-fluorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
CID 81192164
2-(2-amino-6-chlorophenyl)sulfinyl-N-(cyanomethyl)acetamide
CID 81185128
2-(2-amino-5-fluorophenyl)sulfinyl-N-(3-methylbutyl)acetamide
CID 81182738
2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide
CID 81187295
2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
CID 81207148
2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide
CID 81194531
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-(2-cyanoethyl)acetamide
CID 60972076
2-(2-amino-4-fluorophenyl)sulfinyl-N-(2-methoxyethyl)acetamide
CID 81185383
2-(2-amino-4-methylphenyl)sulfinyl-N-ethylacetamide
CID 81181058
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81229467
N-(2-cyanoethyl)-2-(3-hydroxyphenyl)acetamide
CID 62651288

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide (CID 61368440) is 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CS(=O)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
The InChIKey is HNQJVLIBTAKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-6-3-7-14-11(15)8-17(16)10-5-2-1-4-9(10)13/h1-2,4-5H,3,7-8,13H2,(H,14,15).
What are the key properties of 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide?
2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide has a molecular weight of 251.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 61368440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).