N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide

C14H21FN2O2S — CID 107753784

IUPACN-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide
SMILESCCC(C)CS(=O)CCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C14H21FN2O2S/c1-3-10(2)9-20(19)7-6-14(18)17-11-4-5-12(15)13(16)8-11/h4-5,8,10H,3,6-7,9,16H2,1-2H3,(H,17,18)
InChIKeyOGNIBXVECKKZPS-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.53
Rot. Bonds7

About N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide

N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide (PubChem CID 107753784) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide
PubChem CID107753784
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide
SMILESCCC(C)CS(=O)CCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C14H21FN2O2S/c1-3-10(2)9-20(19)7-6-14(18)17-11-4-5-12(15)13(16)8-11/h4-5,8,10H,3,6-7,9,16H2,1-2H3,(H,17,18)
InChIKeyOGNIBXVECKKZPS-UHFFFAOYSA-N
XLogP2.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.53
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-(3-amino-4-chlorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753767
N-[4-(aminomethyl)phenyl]-3-(2-methylbutylsulfinyl)propanamide
CID 107767224
N-(2-aminophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753768
N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
CID 61303441
N-(2-amino-4-fluorophenyl)-4-(2-methylbutylsulfinyl)butanamide
CID 107753823
N-(3-amino-4-fluorophenyl)-4-[methyl(2-methylbutyl)amino]butanamide
CID 43295364
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572
N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
CID 63119671
N-(3-amino-4-fluorophenyl)-2-[methyl(2-methylbutyl)amino]acetamide
CID 43295418
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide (CID 107753784) is N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide is CCC(C)CS(=O)CCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide?
The InChIKey is OGNIBXVECKKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-3-10(2)9-20(19)7-6-14(18)17-11-4-5-12(15)13(16)8-11/h4-5,8,10H,3,6-7,9,16H2,1-2H3,(H,17,18).
What are the key properties of N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide?
N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide has a molecular weight of 300.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide is sourced from PubChem (CID 107753784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).