Information
CID44216842 (Cdc42-IN-1) is a potentCdc42-selective guanine nucleotide binding lead inhibitor with EC50s of 1.0 μM and 1.2 μM for Cdc42WTand Cdc42Q61Lmutant in GTP binding assay, respectively.
| Canonical Smiles | COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)N |
|---|---|
| IUPAC Name | 4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide |
| InChIKey | LPUYDLXQQMWRLR-UHFFFAOYSA-N |
| INCHI | 1S/C22H20BrN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28) |
| Isomeric SMILES | COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)N |
| WGK Germany | 3 |
| Molecular Weight | 486.38 |
| Reaxy-Rn | 26538831 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26538831&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonamides |
| Alternative Parents | Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Organosulfonamides Aryl bromides Pyrazolines Aminosulfonyl compounds Hydrazones Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Halobenzene - Alkyl aryl ether - Bromobenzene - Organosulfonic acid amide - Aryl bromide - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazoline - Azacycle - Organoheterocyclic compound - Ether - Hydrazone - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 486.400 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 485.041 Da |
| Monoisotopic Mass | 485.041 Da |
| Topological Polar Surface Area | 93.400 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 710.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
