N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide

C24H7NO4S — CID 21135098

IUPACN-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CS(=O)(=O)Nc1cc(O)ccc1O
InChIInChI=1S/C24H7NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(28,29)25-23-21-22(26)18-19-24(23)27/h1,18-19,21,25-27H
InChIKeyCVLLOQSEPZKSKT-UHFFFAOYSA-N
MW405.39 g/mol
LogP0.46
Rot. Bonds2

About N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide

N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide (PubChem CID 21135098) has the molecular formula C24H7NO4S and a molecular weight of 405.39 g/mol. Its IUPAC name is N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide
PubChem CID21135098
Molecular FormulaC24H7NO4S
Molecular Weight405.39 g/mol
Exact Mass405.01
IUPAC NameN-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CS(=O)(=O)Nc1cc(O)ccc1O
InChIInChI=1S/C24H7NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(28,29)25-23-21-22(26)18-19-24(23)27/h1,18-19,21,25-27H
InChIKeyCVLLOQSEPZKSKT-UHFFFAOYSA-N
XLogP0.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide?
The IUPAC name of N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide (CID 21135098) is N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide.
What is the SMILES notation for N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide?
The canonical SMILES for N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide is C#CC#CC#CC#CC#CC#CC#CC#CC#CS(=O)(=O)Nc1cc(O)ccc1O.
What is the InChIKey of N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide?
The InChIKey is CVLLOQSEPZKSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(28,29)25-23-21-22(26)18-19-24(23)27/h1,18-19,21,25-27H.
What are the key properties of N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide?
N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide has a molecular weight of 405.39 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydroxyphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonayne-1-sulfonamide is sourced from PubChem (CID 21135098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).