N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide

C12H17FN2O2S — CID 61301862

IUPACN-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide
SMILESCCC(C)S(=O)CC(=O)Nc1cc(F)ccc1N
InChIInChI=1S/C12H17FN2O2S/c1-3-8(2)18(17)7-12(16)15-11-6-9(13)4-5-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyQZFRTCYAGYWOAE-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.89
Rot. Bonds5

About N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide

N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide (PubChem CID 61301862) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide
PubChem CID61301862
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC NameN-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide
SMILESCCC(C)S(=O)CC(=O)Nc1cc(F)ccc1N
InChIInChI=1S/C12H17FN2O2S/c1-3-8(2)18(17)7-12(16)15-11-6-9(13)4-5-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyQZFRTCYAGYWOAE-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-amino-5-fluorophenyl)acetamide;2-methylpropane
CID 142142758
N-(2-amino-5-fluorophenyl)-2-[butan-2-yl(ethyl)amino]acetamide
CID 43611926
2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
CID 61303413
2-amino-N-(2-amino-5-fluorophenyl)acetamide
CID 110477650
N-(2-amino-5-fluorophenyl)-2-thiophen-2-ylsulfinylacetamide
CID 61304641
N-(2-amino-5-fluorophenyl)-2-methylpropanamide
CID 63257469
N-(2-amino-5-fluorophenyl)-2-(2-propan-2-yloxyethoxy)acetamide
CID 43612006
N-(2-amino-5-fluorophenyl)-3,5,5-trimethylhexanamide
CID 55169548
N-(2-amino-5-fluorophenyl)-2-(oxan-4-ylsulfinyl)acetamide
CID 62995762
N-(5-amino-2-fluorophenyl)-2-propan-2-ylsulfinylacetamide
CID 61286626
5-(2-amino-5-fluoroanilino)-5-oxopentanoic acid
CID 110482697
ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 43628684

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide (CID 61301862) is N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide is CCC(C)S(=O)CC(=O)Nc1cc(F)ccc1N.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide?
The InChIKey is QZFRTCYAGYWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-3-8(2)18(17)7-12(16)15-11-6-9(13)4-5-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide?
N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide has a molecular weight of 272.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-2-butan-2-ylsulfinylacetamide is sourced from PubChem (CID 61301862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).