N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide

C17H21F3N6O2S2 — CID 59126866

IUPACN-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nncs3)cc2CCC1CC
InChIInChI=1S/C17H21F3N6O2S2/c1-3-7-26-12(4-2)6-5-11-8-13(22-24-16-23-21-10-29-16)14(9-15(11)26)25-30(27,28)17(18,19)20/h8-10,12,25H,3-7H2,1-2H3/b24-22+
InChIKeyWMHAGFOJPPEHLS-ZNTNEXAZSA-N
MW462.52 g/mol
LogP5.16
Rot. Bonds7

About N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide

N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 59126866) has the molecular formula C17H21F3N6O2S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID59126866
Molecular FormulaC17H21F3N6O2S2
Molecular Weight462.52 g/mol
Exact Mass462.11
IUPAC NameN-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nncs3)cc2CCC1CC
InChIInChI=1S/C17H21F3N6O2S2/c1-3-7-26-12(4-2)6-5-11-8-13(22-24-16-23-21-10-29-16)14(9-15(11)26)25-30(27,28)17(18,19)20/h8-10,12,25H,3-7H2,1-2H3/b24-22+
InChIKeyWMHAGFOJPPEHLS-ZNTNEXAZSA-N
XLogP5.16
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.16
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-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide (CID 59126866) is N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide is CCCN1c2cc(NS(=O)(=O)C(F)(F)F)c(/N=N/c3nncs3)cc2CCC1CC.
What is the InChIKey of N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WMHAGFOJPPEHLS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C17H21F3N6O2S2/c1-3-7-26-12(4-2)6-5-11-8-13(22-24-16-23-21-10-29-16)14(9-15(11)26)25-30(27,28)17(18,19)20/h8-10,12,25H,3-7H2,1-2H3/b24-22+.
What are the key properties of N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide?
N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-1-propyl-6-(1,3,4-thiadiazol-2-yldiazenyl)-3,4-dihydro-2H-quinolin-7-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59126866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).