N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide

C23H16Br2F4N4O4S2 — CID 138556644

IUPACN-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(c1cncc(Br)c1)S(=O)(=O)c1ccc(F)cc1F.O=S(=O)(Nc1cncc(Br)c1)c1ccc(F)cc1F
InChIInChI=1S/C12H9BrF2N2O2S.C11H7BrF2N2O2S/c1-17(10-4-8(13)6-16-7-10)20(18,19)12-3-2-9(14)5-11(12)15;12-7-3-9(6-15-5-7)16-19(17,18)11-2-1-8(13)4-10(11)14/h2-7H,1H3;1-6,16H
InChIKeyAIXJSHJKUCIJEH-UHFFFAOYSA-N
MW712.34 g/mol
LogP5.87
Rot. Bonds6

About N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide

N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 138556644) has the molecular formula C23H16Br2F4N4O4S2 and a molecular weight of 712.34 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide
PubChem CID138556644
Molecular FormulaC23H16Br2F4N4O4S2
Molecular Weight712.34 g/mol
Exact Mass709.89
IUPAC NameN-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(c1cncc(Br)c1)S(=O)(=O)c1ccc(F)cc1F.O=S(=O)(Nc1cncc(Br)c1)c1ccc(F)cc1F
InChIInChI=1S/C12H9BrF2N2O2S.C11H7BrF2N2O2S/c1-17(10-4-8(13)6-16-7-10)20(18,19)12-3-2-9(14)5-11(12)15;12-7-3-9(6-15-5-7)16-19(17,18)11-2-1-8(13)4-10(11)14/h2-7H,1H3;1-6,16H
InChIKeyAIXJSHJKUCIJEH-UHFFFAOYSA-N
XLogP5.87
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.34
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide (CID 138556644) is N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide is CN(c1cncc(Br)c1)S(=O)(=O)c1ccc(F)cc1F.O=S(=O)(Nc1cncc(Br)c1)c1ccc(F)cc1F.
What is the InChIKey of N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is AIXJSHJKUCIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2S.C11H7BrF2N2O2S/c1-17(10-4-8(13)6-16-7-10)20(18,19)12-3-2-9(14)5-11(12)15;12-7-3-9(6-15-5-7)16-19(17,18)11-2-1-8(13)4-10(11)14/h2-7H,1H3;1-6,16H.
What are the key properties of N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide?
N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 712.34 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-pyridinyl)-2,4-difluorobenzenesulfonamide;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 138556644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).