N-{5-[2-(N,N-Dimethyl sulfamoyl)-4,5-dimethoxy-benzyl]-1,3,4-thiadiazol-2-yl}-N-(p-trifluoromethylphenyl)amine

ID: ALA2270957

PubChem CID: 46177282

Max Phase: Preclinical

Molecular Formula: C20H21F3N4O4S2

Molecular Weight: 502.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(Cc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)c(S(=O)(=O)N(C)C)cc1OC

Standard InChI:  InChI=1S/C20H21F3N4O4S2/c1-27(2)33(28,29)17-11-16(31-4)15(30-3)9-12(17)10-18-25-26-19(32-18)24-14-7-5-13(6-8-14)20(21,22)23/h5-9,11H,10H2,1-4H3,(H,24,26)

Standard InChI Key:  RPDFLPQFAABIFI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2270957

   4,5-dimethoxy-N,N-dimethyl-2-[[5-[4-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.54

Molecular Weight (Monoisotopic): 502.0956

AlogP: 4.16

#Rotatable Bonds: 8

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.57

CX Basic pKa: 0.60

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.78

References

1. Camoutsis C, Geronikaki A, Ciric A, Soković M, Zoumpoulakis P, Zervou M..  (2010)  Sulfonamide-1,2,4-thiadiazole derivatives as antifungal and antibacterial agents: synthesis, biological evaluation, lipophilicity, and conformational studies.,  58  (2): [PMID:20118573] [10.1248/cpb.58.160]

Source

Source(1):

• Scientific Literature