N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide

C21H16ClN5O5S — CID 22388457

IUPACN-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)nc2n1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H16ClN5O5S/c1-13-23-18-9-10-19(21(28)25-33(31,32)16-5-3-2-4-6-16)24-20(18)26(13)12-14-7-8-15(27(29)30)11-17(14)22/h2-11H,12H2,1H3,(H,25,28)
InChIKeyGVHYDXQIPTXUJT-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.47
Rot. Bonds6

About N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide

N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22388457) has the molecular formula C21H16ClN5O5S and a molecular weight of 485.91 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22388457
Molecular FormulaC21H16ClN5O5S
Molecular Weight485.91 g/mol
Exact Mass485.06
IUPAC NameN-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)nc2n1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H16ClN5O5S/c1-13-23-18-9-10-19(21(28)25-33(31,32)16-5-3-2-4-6-16)24-20(18)26(13)12-14-7-8-15(27(29)30)11-17(14)22/h2-11H,12H2,1H3,(H,25,28)
InChIKeyGVHYDXQIPTXUJT-UHFFFAOYSA-N
XLogP3.47
TPSA137.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485131
3-[[2-chloro-4-(methylamino)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485047
3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388336
3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485051
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388026
potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
CID 23717741
potassium;N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide;hydride
CID 173201492
3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485070
N-(5-bromothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(phenoxymethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388539
methyl 3-[[2-chloro-4-(2-phenylethyl)phenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22388085
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485067
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 22485077

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide (CID 22388457) is N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide is Cc1nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)nc2n1Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is GVHYDXQIPTXUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5S/c1-13-23-18-9-10-19(21(28)25-33(31,32)16-5-3-2-4-6-16)24-20(18)26(13)12-14-7-8-15(27(29)30)11-17(14)22/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 485.91 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22388457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).