3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

C26H28ClN5O5S2 — CID 22485051

IUPAC3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCS(=O)(=O)Nc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)c4ccc(C)cc4)nc32)c(Cl)c1
InChIInChI=1S/C26H28ClN5O5S2/c1-4-5-14-38(34,35)30-20-9-8-19(22(27)15-20)16-32-18(3)28-23-12-13-24(29-25(23)32)26(33)31-39(36,37)21-10-6-17(2)7-11-21/h6-13,15,30H,4-5,14,16H2,1-3H3,(H,31,33)
InChIKeyOJCOBRXSZPVALZ-UHFFFAOYSA-N
MW590.13 g/mol
LogP4.41
Rot. Bonds10

About 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22485051) has the molecular formula C26H28ClN5O5S2 and a molecular weight of 590.13 g/mol. Its IUPAC name is 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22485051
Molecular FormulaC26H28ClN5O5S2
Molecular Weight590.13 g/mol
Exact Mass589.12
IUPAC Name3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCS(=O)(=O)Nc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)c4ccc(C)cc4)nc32)c(Cl)c1
InChIInChI=1S/C26H28ClN5O5S2/c1-4-5-14-38(34,35)30-20-9-8-19(22(27)15-20)16-32-18(3)28-23-12-13-24(29-25(23)32)26(33)31-39(36,37)21-10-6-17(2)7-11-21/h6-13,15,30H,4-5,14,16H2,1-3H3,(H,31,33)
InChIKeyOJCOBRXSZPVALZ-UHFFFAOYSA-N
XLogP4.41
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.13
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
3-[[2-chloro-4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388018
propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate
CID 22485231
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-phenylmethoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388186
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388457
3-[(2-chloro-4-methylsulfanylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22387921
3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388564
3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 87999620
tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 22484977
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485067

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 22485051) is 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is CCCCS(=O)(=O)Nc1ccc(Cn2c(C)nc3ccc(C(=O)NS(=O)(=O)c4ccc(C)cc4)nc32)c(Cl)c1.
What is the InChIKey of 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is OJCOBRXSZPVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5S2/c1-4-5-14-38(34,35)30-20-9-8-19(22(27)15-20)16-32-18(3)28-23-12-13-24(29-25(23)32)26(33)31-39(36,37)21-10-6-17(2)7-11-21/h6-13,15,30H,4-5,14,16H2,1-3H3,(H,31,33).
What are the key properties of 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 590.13 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22485051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).