N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide

C25H41N3O2S2 — CID 59079352

IUPACN-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nsc(C)n2)c1
InChIInChI=1S/C25H41N3O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(29,30)28-24-19-17-18-23(21-24)25-26-22(2)31-27-25/h17-19,21,28H,3-16,20H2,1-2H3
InChIKeyOOQFOLLDOMQFCE-UHFFFAOYSA-N
MW479.76 g/mol
LogP7.74
Rot. Bonds18

About N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide

N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide (PubChem CID 59079352) has the molecular formula C25H41N3O2S2 and a molecular weight of 479.76 g/mol. Its IUPAC name is N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide
PubChem CID59079352
Molecular FormulaC25H41N3O2S2
Molecular Weight479.76 g/mol
Exact Mass479.26
IUPAC NameN-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nsc(C)n2)c1
InChIInChI=1S/C25H41N3O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(29,30)28-24-19-17-18-23(21-24)25-26-22(2)31-27-25/h17-19,21,28H,3-16,20H2,1-2H3
InChIKeyOOQFOLLDOMQFCE-UHFFFAOYSA-N
XLogP7.74
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide?
The IUPAC name of N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide (CID 59079352) is N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide.
What is the SMILES notation for N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide?
The canonical SMILES for N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nsc(C)n2)c1.
What is the InChIKey of N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide?
The InChIKey is OOQFOLLDOMQFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(29,30)28-24-19-17-18-23(21-24)25-26-22(2)31-27-25/h17-19,21,28H,3-16,20H2,1-2H3.
What are the key properties of N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide?
N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide has a molecular weight of 479.76 g/mol, XLogP of 7.74, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]hexadecane-1-sulfonamide is sourced from PubChem (CID 59079352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).