2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid

C29H42FNO2S — CID 67701906

IUPAC2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid
SMILESCCCCCCCCCCCCCCCC(Nc1ccccc1C(=O)O)Sc1ccccc1F
InChIInChI=1S/C29H42FNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-28(34-27-22-18-16-20-25(27)30)31-26-21-17-15-19-24(26)29(32)33/h15-22,28,31H,2-14,23H2,1H3,(H,32,33)
InChIKeyHNPYGEJKIAIFQP-UHFFFAOYSA-N
MW487.73 g/mol
LogP9.54
Rot. Bonds19

About 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid

2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid (PubChem CID 67701906) has the molecular formula C29H42FNO2S and a molecular weight of 487.73 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid
PubChem CID67701906
Molecular FormulaC29H42FNO2S
Molecular Weight487.73 g/mol
Exact Mass487.29
IUPAC Name2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid
SMILESCCCCCCCCCCCCCCCC(Nc1ccccc1C(=O)O)Sc1ccccc1F
InChIInChI=1S/C29H42FNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-28(34-27-22-18-16-20-25(27)30)31-26-21-17-15-19-24(26)29(32)33/h15-22,28,31H,2-14,23H2,1H3,(H,32,33)
InChIKeyHNPYGEJKIAIFQP-UHFFFAOYSA-N
XLogP9.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
2-(tetradecylamino)benzoic acid
CID 15090293
decane;phthalic acid
CID 158763790
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-(hexan-3-ylamino)benzoic acid
CID 62230532
2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
CID 43322120
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(pentan-3-ylamino)benzoic acid
CID 43139564
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid?
The IUPAC name of 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid (CID 67701906) is 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid.
What is the SMILES notation for 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid?
The canonical SMILES for 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid is CCCCCCCCCCCCCCCC(Nc1ccccc1C(=O)O)Sc1ccccc1F.
What is the InChIKey of 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid?
The InChIKey is HNPYGEJKIAIFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-28(34-27-22-18-16-20-25(27)30)31-26-21-17-15-19-24(26)29(32)33/h15-22,28,31H,2-14,23H2,1H3,(H,32,33).
What are the key properties of 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid?
2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid has a molecular weight of 487.73 g/mol, XLogP of 9.54, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)sulfanylhexadecylamino]benzoic acid is sourced from PubChem (CID 67701906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).