4-chloro-N-morpholinobenzenesulfonamide

ID: ALA5280800

Max Phase: Preclinical

Molecular Formula: C10H13ClN2O3S

Molecular Weight: 276.74

Names and Identifiers

Canonical SMILES:  O=S(=O)(NN1CCOCC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C10H13ClN2O3S/c11-9-1-3-10(4-2-9)17(14,15)12-13-5-7-16-8-6-13/h1-4,12H,5-8H2

Standard InChI Key:  GWGKIRZQGGERHS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1335   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.2072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -1.4399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  1  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  9 14  1  0
  1 15  1  0
  7 16  2  0
  7 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280800

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.74

Molecular Weight (Monoisotopic): 276.0335

AlogP: 0.87

#Rotatable Bonds: 3

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: ┄

CX LogP: 0.83

CX LogD: 0.83

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.89

Np Likeness Score: -1.65

References

1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P..  (2021)  A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism.,  217  [PMID:33756126] [10.1016/j.ejmech.2021.113379]

Source

Source(1):

• Scientific Literature