2,4,6-Trimethyl-N-(2-(naphthalen-2-yloxy)ethyl)benzenesulfonamide

ID: ALA4518006

PubChem CID: 100278072

Max Phase: Preclinical

Molecular Formula: C21H23NO3S

Molecular Weight: 369.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)NCCOc2ccc3ccccc3c2)c(C)c1

Standard InChI:  InChI=1S/C21H23NO3S/c1-15-12-16(2)21(17(3)13-15)26(23,24)22-10-11-25-20-9-8-18-6-4-5-7-19(18)14-20/h4-9,12-14,22H,10-11H2,1-3H3

Standard InChI Key:  VQHIKXZYUWFDNZ-UHFFFAOYSA-N

Molfile:  

 
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   20.7971  -14.0450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2055  -13.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -14.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3834  -14.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9680  -14.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8455  -15.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8500  -14.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467  -14.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4385  -14.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4380  -15.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1418  -15.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2143  -13.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4518006

   2,4,6-trimethyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.49

Molecular Weight (Monoisotopic): 369.1399

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.82

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.19

References

1. Wang P, Luchowska-Stańska U, van Basten B, Chen H, Liu Z, Wiejak J, Whelan P, Morgan D, Lochhead E, Barker G, Rehmann H, Yarwood SJ, Zhou J..  (2020)  Synthesis and Biochemical Evaluation of Noncyclic Nucleotide Exchange Proteins Directly Activated by cAMP 1 (EPAC1) Regulators.,  63  (10): [PMID:32340447] [10.1021/acs.jmedchem.9b02094]

Source

Source(1):

• Scientific Literature