N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide

C19H10Br2F6N2O4S2 — CID 118163233

IUPACN-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N(c1cc(Br)cnc1Br)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H10Br2F6N2O4S2/c20-13-9-16(17(21)28-10-13)29(34(30,31)14-5-1-3-11(7-14)18(22,23)24)35(32,33)15-6-2-4-12(8-15)19(25,26)27/h1-10H
InChIKeyJGLKNUZWPVWJBS-UHFFFAOYSA-N
MW668.23 g/mol
LogP6.23
Rot. Bonds5

About N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide

N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 118163233) has the molecular formula C19H10Br2F6N2O4S2 and a molecular weight of 668.23 g/mol. Its IUPAC name is N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID118163233
Molecular FormulaC19H10Br2F6N2O4S2
Molecular Weight668.23 g/mol
Exact Mass665.84
IUPAC NameN-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N(c1cc(Br)cnc1Br)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H10Br2F6N2O4S2/c20-13-9-16(17(21)28-10-13)29(34(30,31)14-5-1-3-11(7-14)18(22,23)24)35(32,33)15-6-2-4-12(8-15)19(25,26)27/h1-10H
InChIKeyJGLKNUZWPVWJBS-UHFFFAOYSA-N
XLogP6.23
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.23
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
N-(3-bromophenyl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 123900424
N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
CID 46373019
N,N-bis(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 31010892
5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434388
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 79378419
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
N-hydroxy-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 22907211
N-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 23641889
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (CID 118163233) is N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is O=S(=O)(c1cccc(C(F)(F)F)c1)N(c1cc(Br)cnc1Br)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is JGLKNUZWPVWJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br2F6N2O4S2/c20-13-9-16(17(21)28-10-13)29(34(30,31)14-5-1-3-11(7-14)18(22,23)24)35(32,33)15-6-2-4-12(8-15)19(25,26)27/h1-10H.
What are the key properties of N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 668.23 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 118163233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).