11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide

C26H37NO2S — CID 18466550

IUPAC11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide
SMILESO=C(CCCCCCCCCCOc1ccccc1)NC(CS)Cc1ccccc1
InChIInChI=1S/C26H37NO2S/c28-26(27-24(22-30)21-23-15-9-7-10-16-23)19-13-5-3-1-2-4-6-14-20-29-25-17-11-8-12-18-25/h7-12,15-18,24,30H,1-6,13-14,19-22H2,(H,27,28)
InChIKeyHZXCBEJKACZAHU-UHFFFAOYSA-N
MW427.65 g/mol
LogP6.23
Rot. Bonds16

About 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide

11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide (PubChem CID 18466550) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide.

Molecular Properties

Compound Name11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide
PubChem CID18466550
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC Name11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide
SMILESO=C(CCCCCCCCCCOc1ccccc1)NC(CS)Cc1ccccc1
InChIInChI=1S/C26H37NO2S/c28-26(27-24(22-30)21-23-15-9-7-10-16-23)19-13-5-3-1-2-4-6-14-20-29-25-17-11-8-12-18-25/h7-12,15-18,24,30H,1-6,13-14,19-22H2,(H,27,28)
InChIKeyHZXCBEJKACZAHU-UHFFFAOYSA-N
XLogP6.23
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004
N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
CID 91026852
9-phenoxynonanoic acid
CID 15887638
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-phenoxybutanamide
CID 100521099

Frequently Asked Questions

What is the IUPAC name of 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide?
The IUPAC name of 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide (CID 18466550) is 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide.
What is the SMILES notation for 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide?
The canonical SMILES for 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide is O=C(CCCCCCCCCCOc1ccccc1)NC(CS)Cc1ccccc1.
What is the InChIKey of 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide?
The InChIKey is HZXCBEJKACZAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2S/c28-26(27-24(22-30)21-23-15-9-7-10-16-23)19-13-5-3-1-2-4-6-14-20-29-25-17-11-8-12-18-25/h7-12,15-18,24,30H,1-6,13-14,19-22H2,(H,27,28).
What are the key properties of 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide?
11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide has a molecular weight of 427.65 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide is sourced from PubChem (CID 18466550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).