N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide

C12H17FN2O4S2 — CID 63659415

IUPACN-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
SMILESCC(C(=O)Nc1cc(N)ccc1F)S(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H17FN2O4S2/c1-8(20(17)5-6-21(2,18)19)12(16)15-11-7-9(14)3-4-10(11)13/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyLBDJADKQHZQYNE-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.53
Rot. Bonds6

About N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide

N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide (PubChem CID 63659415) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
PubChem CID63659415
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC NameN-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
SMILESCC(C(=O)Nc1cc(N)ccc1F)S(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H17FN2O4S2/c1-8(20(17)5-6-21(2,18)19)12(16)15-11-7-9(14)3-4-10(11)13/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyLBDJADKQHZQYNE-UHFFFAOYSA-N
XLogP0.53
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.53
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

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N-(5-amino-2-fluorophenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286836
N-(5-amino-2-fluorophenyl)-2-propoxypropanamide
CID 43247874
N-(5-amino-2-fluorophenyl)-2-(dipropylamino)propanamide
CID 16778555
N-(2-amino-4-fluorophenyl)-2-pentylsulfinylpropanamide
CID 107753615
N-(5-amino-2-fluorophenyl)-2-(3,4-dimethylpyrrolidin-1-yl)propanamide
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N-(5-amino-2-fluorophenyl)-2-butoxypropanamide
CID 43267510

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide (CID 63659415) is N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide is CC(C(=O)Nc1cc(N)ccc1F)S(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
The InChIKey is LBDJADKQHZQYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-8(20(17)5-6-21(2,18)19)12(16)15-11-7-9(14)3-4-10(11)13/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide has a molecular weight of 336.41 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide is sourced from PubChem (CID 63659415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).