N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide

C22H18BrN5O3S — CID 69213233

IUPACN-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide
SMILESCc1c(Br)cnc2nc(-c3ccc(NS(=O)(=O)c4ccc(OCCC#N)cc4)cc3)[nH]c12
InChIInChI=1S/C22H18BrN5O3S/c1-14-19(23)13-25-22-20(14)26-21(27-22)15-3-5-16(6-4-15)28-32(29,30)18-9-7-17(8-10-18)31-12-2-11-24/h3-10,13,28H,2,12H2,1H3,(H,25,26,27)
InChIKeyGXRFSBVSAUKTBR-UHFFFAOYSA-N
MW512.39 g/mol
LogP4.79
Rot. Bonds7

About N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide

N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide (PubChem CID 69213233) has the molecular formula C22H18BrN5O3S and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide
PubChem CID69213233
Molecular FormulaC22H18BrN5O3S
Molecular Weight512.39 g/mol
Exact Mass511.03
IUPAC NameN-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide
SMILESCc1c(Br)cnc2nc(-c3ccc(NS(=O)(=O)c4ccc(OCCC#N)cc4)cc3)[nH]c12
InChIInChI=1S/C22H18BrN5O3S/c1-14-19(23)13-25-22-20(14)26-21(27-22)15-3-5-16(6-4-15)28-32(29,30)18-9-7-17(8-10-18)31-12-2-11-24/h3-10,13,28H,2,12H2,1H3,(H,25,26,27)
InChIKeyGXRFSBVSAUKTBR-UHFFFAOYSA-N
XLogP4.79
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide (CID 69213233) is N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide is Cc1c(Br)cnc2nc(-c3ccc(NS(=O)(=O)c4ccc(OCCC#N)cc4)cc3)[nH]c12.
What is the InChIKey of N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide?
The InChIKey is GXRFSBVSAUKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3S/c1-14-19(23)13-25-22-20(14)26-21(27-22)15-3-5-16(6-4-15)28-32(29,30)18-9-7-17(8-10-18)31-12-2-11-24/h3-10,13,28H,2,12H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide?
N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide has a molecular weight of 512.39 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromo-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(2-cyanoethoxy)benzenesulfonamide is sourced from PubChem (CID 69213233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).