N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C18H25F3N6O2S2 — CID 20650762

IUPACN-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCN(CCCC)c1ccc(/N=N/c2nc(C)ns2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H25F3N6O2S2/c1-4-6-10-27(11-7-5-2)14-8-9-15(23-24-17-22-13(3)25-30-17)16(12-14)26-31(28,29)18(19,20)21/h8-9,12,26H,4-7,10-11H2,1-3H3/b24-23+
InChIKeySVKAADBACLWRMF-WCWDXBQESA-N
MW478.57 g/mol
LogP5.93
Rot. Bonds11

About N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20650762) has the molecular formula C18H25F3N6O2S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20650762
Molecular FormulaC18H25F3N6O2S2
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC NameN-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCN(CCCC)c1ccc(/N=N/c2nc(C)ns2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H25F3N6O2S2/c1-4-6-10-27(11-7-5-2)14-8-9-15(23-24-17-22-13(3)25-30-17)16(12-14)26-31(28,29)18(19,20)21/h8-9,12,26H,4-7,10-11H2,1-3H3/b24-23+
InChIKeySVKAADBACLWRMF-WCWDXBQESA-N
XLogP5.93
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 20650762) is N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCCCN(CCCC)c1ccc(/N=N/c2nc(C)ns2)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SVKAADBACLWRMF-WCWDXBQESA-N. The full InChI is InChI=1S/C18H25F3N6O2S2/c1-4-6-10-27(11-7-5-2)14-8-9-15(23-24-17-22-13(3)25-30-17)16(12-14)26-31(28,29)18(19,20)21/h8-9,12,26H,4-7,10-11H2,1-3H3/b24-23+.
What are the key properties of N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 478.57 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20650762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).