N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide

C14H21FN2O2S — CID 66138076

IUPACN-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
SMILESCC(CCO)SCCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C14H21FN2O2S/c1-10(6-7-18)20-8-2-3-14(19)17-11-4-5-12(15)13(16)9-11/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19)
InChIKeyTZEAEHDYUWBAFE-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.63
Rot. Bonds8

About N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide

N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide (PubChem CID 66138076) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
PubChem CID66138076
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
SMILESCC(CCO)SCCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C14H21FN2O2S/c1-10(6-7-18)20-8-2-3-14(19)17-11-4-5-12(15)13(16)9-11/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19)
InChIKeyTZEAEHDYUWBAFE-UHFFFAOYSA-N
XLogP2.63
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-3-(4-methylpentoxy)propanamide
CID 28995439
N-(3-amino-4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879526
N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
CID 61243362
5-amino-N-(3,4-difluorophenyl)hexanamide
CID 82848790
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
CID 61303441
N-(3-amino-4-fluorophenyl)-4-[methyl(2-methylbutyl)amino]butanamide
CID 43295364
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide (CID 66138076) is N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide is CC(CCO)SCCCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide?
The InChIKey is TZEAEHDYUWBAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10(6-7-18)20-8-2-3-14(19)17-11-4-5-12(15)13(16)9-11/h4-5,9-10,18H,2-3,6-8,16H2,1H3,(H,17,19).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide?
N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide has a molecular weight of 300.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide is sourced from PubChem (CID 66138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).