Basic information
- CAS
845674-84-2- Standard SMILES
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1- InChIKey
OYZKFVIVPRQRQQ-UHFFFAOYSA-N- Molecular formula
- C16H11BrF3N3O2S
- Average molar mass
- 446.2 g/mol
- Monoisotopic mass
- 444.97074
Overview
structure given in first source
Names & identifiers
- Preferred name
- SC-558
- IUPAC
- 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
- English name
- SC-558
- Molecular formula
- C16H11BrF3N3O2S
- Molecular weight
- 446.24
Names & synonyms
SC-558RefChem:435750SC 558845674-84-21-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide4-(5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide170569-93-4CHEMBL12358064-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamideS58OYZKFVIVPRQRQQ-UHFFFAOYSA-N
Show more names
4-[5-(4-Iodophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
SCHEMBL3900112DTXSID701381432BDBM50096276AKOS038557225AB21512DB03477DB-208292NS00068886
Database identifiers
- CAS
845674-84-2- PubChem CID
- 1396
- DTXSID
DTXSID701381432- ChEMBL
CHEMBL1235806- Nikkaji
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 583
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- InChI
- InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
- InChIKey
- OYZKFVIVPRQRQQ-UHFFFAOYSA-N
- SMILES
- N1=C(C(F)(F)F)C=C(C2C=CC(=CC=2)Br)N1C1C=CC(=CC=1)S(N)(=O)=O
Chemistry & industry
Suppliers1 total
陕西爱施达尔生物科技有限公司18682931470; 18682931470 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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