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4-(4-((hydroxyimino)(4-nitrophenyl)methyl)piperazin-1-yl)benzenesulfonamide ID: ALA5272833
Max Phase: Preclinical
Molecular Formula: C17H19N5O5S
Molecular Weight: 405.44
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
Standard InChI: InChI=1S/C17H19N5O5S/c18-28(26,27)16-7-5-14(6-8-16)20-9-11-21(12-10-20)17(19-23)13-1-3-15(4-2-13)22(24)25/h1-8,23H,9-12H2,(H2,18,26,27)/b19-17+
Standard InChI Key: OJIHELHNRHXZIF-HTXNQAPBSA-N
Molfile:
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
-3.2132 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -0.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 2.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 0.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -1.7049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -1.2923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -0.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 -0.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -1.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
1 6 1 0
3 7 1 0
7 8 2 0
8 9 1 0
7 10 1 0
11 10 1 0
12 11 1 0
13 12 1 0
14 13 1 0
15 14 1 0
10 15 1 0
13 16 1 0
17 16 2 0
18 17 1 0
19 18 2 0
20 19 1 0
21 20 2 0
16 21 1 0
19 22 1 0
22 23 1 0
22 24 2 0
22 25 2 0
26 6 1 0
26 27 1 0
26 28 2 0
M CHG 2 26 1 27 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 405.44Molecular Weight (Monoisotopic): 405.1107AlogP: 1.20#Rotatable Bonds: 4Polar Surface Area: 142.37Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.33CX Basic pKa: 2.74CX LogP: 1.71CX LogD: 1.38Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.26Np Likeness Score: -1.53
References 1. Peerzada MN, Vullo D, Paoletti N, Bonardi A, Gratteri P, Supuran CT, Azam A.. (2023) Discovery of Novel Hydroxyimine-Tethered Benzenesulfonamides as Potential Human Carbonic Anhydrase IX/XII Inhibitors., 14 (6): [PMID:37312840 ] [10.1021/acsmedchemlett.3c00094 ]