3-(morpholinosulfonyl)benzohydrazide

ID: ALA4216501

Cas Number: 326610-73-5

PubChem CID: 877246

Product Number: M390891, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H15N3O4S

Molecular Weight: 285.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1

Standard InChI:  InChI=1S/C11H15N3O4S/c12-13-11(15)9-2-1-3-10(8-9)19(16,17)14-4-6-18-7-5-14/h1-3,8H,4-7,12H2,(H,13,15)

Standard InChI Key:  FWIFKKUOURUDNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.9209   -3.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -4.2056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -4.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -5.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -4.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -5.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -5.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -5.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712   -4.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589   -3.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774   -4.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4216501

   3-(Morpholine-4-sulfonyl)-benzoic acid hydrazide

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: 285.32

Molecular Weight (Monoisotopic): 285.0783

AlogP: -0.69

#Rotatable Bonds: 3

Polar Surface Area: 101.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: 2.76

CX LogP: -0.64

CX LogD: -0.64

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.43

Np Likeness Score: -2.43

References

1. Li LY, Peng JD, Zhou W, Qiao H, Deng X, Li ZH, Li JD, Fu YD, Li S, Sun K, Liu HM, Zhao W..  (2018)  Potent hydrazone derivatives targeting esophageal cancer cells.,  148  [PMID:29475156] [10.1016/j.ejmech.2018.02.033]

Source

Source(1):

• Scientific Literature