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SID7977028
ID: ALA1385098
Cas Number: 314042-79-0
PubChem CID: 1953555
Max Phase: Preclinical
Molecular Formula: C16H24N2O4S
Molecular Weight: 340.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCOCC2)cc1
Standard InChI: InChI=1S/C16H24N2O4S/c1-14-5-7-15(8-6-14)23(20,21)17(2)9-3-4-16(19)18-10-12-22-13-11-18/h5-8H,3-4,9-13H2,1-2H3
Standard InChI Key: FXOUIJHBHYXVRZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
0.8914 -2.9320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -2.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 -3.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4638 -4.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 -2.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -3.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 -2.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 -2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 -1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 -1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 -2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4638 -3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -4.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 -3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 -1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 2 0
1 6 1 0
1 8 1 0
4 15 2 0
5 21 1 0
5 22 1 0
6 11 1 0
6 16 1 0
7 15 1 0
7 19 1 0
7 20 1 0
8 9 2 0
8 10 1 0
9 13 1 0
10 14 2 0
11 17 1 0
12 13 2 0
12 14 1 0
12 23 1 0
15 18 1 0
17 18 1 0
19 21 1 0
20 22 1 0
M END
Associated Targets(Human)
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: 340.45 | Molecular Weight (Monoisotopic): 340.1457 | AlogP: 1.25 | #Rotatable Bonds: 6 |
Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.97 | CX LogD: 0.97 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.01 |
References
1. PubChem BioAssay data set, |