3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide

C24H21ClN4O3S2 — CID 22387921

IUPAC3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(SC)cc4Cl)c3n2)cc1
InChIInChI=1S/C24H21ClN4O3S2/c1-4-16-5-9-19(10-6-16)34(31,32)28-24(30)22-12-11-21-23(27-22)29(15(2)26-21)14-17-7-8-18(33-3)13-20(17)25/h4-13H,1,14H2,2-3H3,(H,28,30)
InChIKeyJKTDXEWNPAZXNM-UHFFFAOYSA-N
MW513.04 g/mol
LogP4.93
Rot. Bonds7

About 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide

3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22387921) has the molecular formula C24H21ClN4O3S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22387921
Molecular FormulaC24H21ClN4O3S2
Molecular Weight513.04 g/mol
Exact Mass512.07
IUPAC Name3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(SC)cc4Cl)c3n2)cc1
InChIInChI=1S/C24H21ClN4O3S2/c1-4-16-5-9-19(10-6-16)34(31,32)28-24(30)22-12-11-21-23(27-22)29(15(2)26-21)14-17-7-8-18(33-3)13-20(17)25/h4-13H,1,14H2,2-3H3,(H,28,30)
InChIKeyJKTDXEWNPAZXNM-UHFFFAOYSA-N
XLogP4.93
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-chloro-4-(methylamino)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485047
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
3-[(2-chloro-4-nitrophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388336
N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388457
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485131
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485051
3-[[2-chloro-4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388018
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388186
3-[(1-bromonaphthalen-2-yl)methyl]-N-(4-ethenylphenyl)sulfonyl-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388165
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388026

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide (CID 22387921) is 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3nc(C)n(Cc4ccc(SC)cc4Cl)c3n2)cc1.
What is the InChIKey of 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is JKTDXEWNPAZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S2/c1-4-16-5-9-19(10-6-16)34(31,32)28-24(30)22-12-11-21-23(27-22)29(15(2)26-21)14-17-7-8-18(33-3)13-20(17)25/h4-13H,1,14H2,2-3H3,(H,28,30).
What are the key properties of 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide?
3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22387921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).