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S58 : Summary

Code

S58

One-letter code

X

Molecule name

1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
OpenEye OEToolkits 1.5.0 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Formula

C16 H11 Br F3 N3 O2 S

Formal charge

0

Molecular weight

446.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c3ccc(n1nc(cc1c2ccc(Br)cc2)C(F)(F)F)cc3)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br

IUPAC 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)

IUPAC InChI key

OYZKFVIVPRQRQQ-UHFFFAOYSA-N
S58

wwPDB Information

Atom count

37 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned