4-Methyl-N-[4-(4-nitro-benzyloxy)-phenyl]-benzenesulfonamide

ID: ALA2238396

Chembl Id: CHEMBL2238396

PubChem CID: 76326325

Max Phase: Preclinical

Molecular Formula: C20H18N2O5S

Molecular Weight: 398.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1

Standard InChI:  InChI=1S/C20H18N2O5S/c1-15-2-12-20(13-3-15)28(25,26)21-17-6-10-19(11-7-17)27-14-16-4-8-18(9-5-16)22(23)24/h2-13,21H,14H2,1H3

Standard InChI Key:  HYBWOUSUSMEXJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2238396

   4-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]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: 398.44

Molecular Weight (Monoisotopic): 398.0936

AlogP: 4.28

#Rotatable Bonds: 7

Polar Surface Area: 98.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.24

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.59

References

1. Abu Khalaf R, Abu Sheikha G, Al-Shaer M, Albadawi G, Taha M.  (2012)  Design, synthesis, and biological evaluation of sulfonic acid ester and benzenesulfonamide derivatives as potential CETP inhibitors,  21  (11): [10.1007/s00044-011-9917-5]

Source

Source(1):

• Scientific Literature