11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide

C25H31NO2S — CID 102075476

IUPAC11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide
SMILESC#Cc1ccc(OCCCCCCCCCCC(=O)Nc2ccc(S)cc2)cc1
InChIInChI=1S/C25H31NO2S/c1-2-21-12-16-23(17-13-21)28-20-10-8-6-4-3-5-7-9-11-25(27)26-22-14-18-24(29)19-15-22/h1,12-19,29H,3-11,20H2,(H,26,27)
InChIKeyHAPAKGRKCVJUTN-UHFFFAOYSA-N
MW409.60 g/mol
LogP6.49
Rot. Bonds13

About 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide

11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide (PubChem CID 102075476) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide.

Molecular Properties

Compound Name11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide
PubChem CID102075476
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide
SMILESC#Cc1ccc(OCCCCCCCCCCC(=O)Nc2ccc(S)cc2)cc1
InChIInChI=1S/C25H31NO2S/c1-2-21-12-16-23(17-13-21)28-20-10-8-6-4-3-5-7-9-11-25(27)26-22-14-18-24(29)19-15-22/h1,12-19,29H,3-11,20H2,(H,26,27)
InChIKeyHAPAKGRKCVJUTN-UHFFFAOYSA-N
XLogP6.49
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
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N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
6-oxo-6-(4-sulfanylanilino)hexanoic acid
CID 139939209
N-(4-decoxyphenyl)butanamide
CID 143303175
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
N-[4-(6-oxohexoxy)phenyl]hexanamide
CID 54463406
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
5-chloro-N-[4-(2-methoxyethoxy)phenyl]pentanamide
CID 43701603
N-(4-butoxyphenyl)butanamide
CID 4939679
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503

Frequently Asked Questions

What is the IUPAC name of 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide?
The IUPAC name of 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide (CID 102075476) is 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide.
What is the SMILES notation for 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide?
The canonical SMILES for 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide is C#Cc1ccc(OCCCCCCCCCCC(=O)Nc2ccc(S)cc2)cc1.
What is the InChIKey of 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide?
The InChIKey is HAPAKGRKCVJUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-2-21-12-16-23(17-13-21)28-20-10-8-6-4-3-5-7-9-11-25(27)26-22-14-18-24(29)19-15-22/h1,12-19,29H,3-11,20H2,(H,26,27).
What are the key properties of 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide?
11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide has a molecular weight of 409.60 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide is sourced from PubChem (CID 102075476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).