propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate

C23H28ClN5O5S — CID 22485231

IUPACpropan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate
SMILESCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(NC(=O)OC(C)C)cc3Cl)c2n1
InChIInChI=1S/C23H28ClN5O5S/c1-5-6-11-35(32,33)28-22(30)20-10-9-19-21(27-20)29(15(4)25-19)13-16-7-8-17(12-18(16)24)26-23(31)34-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,26,31)(H,28,30)
InChIKeyCCRGXXIYKFCYED-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.26
Rot. Bonds9

About propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate

propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate (PubChem CID 22485231) has the molecular formula C23H28ClN5O5S and a molecular weight of 522.03 g/mol. Its IUPAC name is propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate
PubChem CID22485231
Molecular FormulaC23H28ClN5O5S
Molecular Weight522.03 g/mol
Exact Mass521.15
IUPAC Namepropan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate
SMILESCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(NC(=O)OC(C)C)cc3Cl)c2n1
InChIInChI=1S/C23H28ClN5O5S/c1-5-6-11-35(32,33)28-22(30)20-10-9-19-21(27-20)29(15(4)25-19)13-16-7-8-17(12-18(16)24)26-23(31)34-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,26,31)(H,28,30)
InChIKeyCCRGXXIYKFCYED-UHFFFAOYSA-N
XLogP4.26
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]carbamate
CID 22485197
3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485051
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
3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388564
tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 22484977
3-[(4-acetamido-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22387854
3-[[2-chloro-4-(methylamino)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485047
3-[[4-(butylamino)-2-chlorophenyl]methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388233
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388248
ethyl N-[3-chloro-4-[[2-methyl-5-[[(E)-pent-1-enyl]sulfonylcarbamoyl]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 22485157
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
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 propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate (CID 22485231) is propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate is CCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(NC(=O)OC(C)C)cc3Cl)c2n1.
What is the InChIKey of propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate?
The InChIKey is CCRGXXIYKFCYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-5-6-11-35(32,33)28-22(30)20-10-9-19-21(27-20)29(15(4)25-19)13-16-7-8-17(12-18(16)24)26-23(31)34-14(2)3/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,26,31)(H,28,30).
What are the key properties of propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate?
propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate has a molecular weight of 522.03 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate is sourced from PubChem (CID 22485231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).