N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide

C14H21FN2O2S — CID 61304221

IUPACN-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide
SMILESCC(C)(C)S(=O)CCCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C14H21FN2O2S/c1-14(2,3)20(19)8-4-5-13(18)17-12-9-10(16)6-7-11(12)15/h6-7,9H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyGBWKUXMIXZVGNY-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.67
Rot. Bonds5

About N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide

N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide (PubChem CID 61304221) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide
PubChem CID61304221
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide
SMILESCC(C)(C)S(=O)CCCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C14H21FN2O2S/c1-14(2,3)20(19)8-4-5-13(18)17-12-9-10(16)6-7-11(12)15/h6-7,9H,4-5,8,16H2,1-3H3,(H,17,18)
InChIKeyGBWKUXMIXZVGNY-UHFFFAOYSA-N
XLogP2.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.67
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

N-(5-amino-2-fluorophenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286836
N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide
CID 61304602
N-(5-amino-2-fluorophenyl)-2-propan-2-ylsulfinylacetamide
CID 61286626
N-(5-amino-2-fluorophenyl)-3-[ethyl(methyl)amino]propanamide
CID 43262986
N-(5-amino-2-fluorophenyl)-3-[methyl(pentyl)amino]propanamide
CID 43294452
N-(5-amino-2-fluorophenyl)-3-(3-methoxy-3-methylbutoxy)propanamide
CID 106665084
N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide
CID 63857581
N-(5-amino-2-fluorophenyl)-4-[3-methoxypropyl(methyl)amino]butanamide
CID 62984089
N-(4-amino-2-fluorophenyl)heptanamide
CID 28691330
N-(5-amino-2-fluorophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107198108
N-(5-amino-2-chlorophenyl)-2-tert-butylsulfinylacetamide
CID 61303832
N-(5-amino-2-fluorophenyl)-4-(2-methylimidazol-1-yl)butanamide
CID 16784484

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide (CID 61304221) is N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide is CC(C)(C)S(=O)CCCC(=O)Nc1cc(N)ccc1F.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide?
The InChIKey is GBWKUXMIXZVGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-14(2,3)20(19)8-4-5-13(18)17-12-9-10(16)6-7-11(12)15/h6-7,9H,4-5,8,16H2,1-3H3,(H,17,18).
What are the key properties of N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide?
N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide has a molecular weight of 300.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide is sourced from PubChem (CID 61304221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).