2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide

C14H21FN2OS — CID 79140731

IUPAC2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1ccc(N)c(F)c1
InChIInChI=1S/C14H21FN2OS/c1-9(2)6-7-17-14(18)10(3)19-11-4-5-13(16)12(15)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyOSODSKBXXIPIFF-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.05
Rot. Bonds6

About 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide

2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 79140731) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID79140731
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1ccc(N)c(F)c1
InChIInChI=1S/C14H21FN2OS/c1-9(2)6-7-17-14(18)10(3)19-11-4-5-13(16)12(15)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyOSODSKBXXIPIFF-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.05
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-(4-amino-3-fluorophenyl)sulfanyl-N-methylpropanamide
CID 79141392
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 43303746
2-(4-amino-3-fluorophenyl)sulfanyl-N-cyclopentylpropanamide
CID 79141100
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
4-fluoro-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 80554840
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 24500467
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66354927
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
2-(2-amino-5-chlorophenyl)sulfanyl-N-butylpropanamide
CID 79527884
4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80538017

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide (CID 79140731) is 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)Sc1ccc(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is OSODSKBXXIPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-9(2)6-7-17-14(18)10(3)19-11-4-5-13(16)12(15)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 284.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 79140731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).