benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate

C37H33N5O5S — CID 15236343

IUPACbenzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCc1nc2c(C)c(NC(=O)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H33N5O5S/c1-3-33-40-34-25(2)31(39-36(43)29-14-8-5-9-15-29)22-38-35(34)42(33)23-26-18-20-28(21-19-26)30-16-10-11-17-32(30)48(45,46)41-37(44)47-24-27-12-6-4-7-13-27/h4-22H,3,23-24H2,1-2H3,(H,39,43)(H,41,44)
InChIKeyMAUVQUSOEHPYLM-UHFFFAOYSA-N
MW659.77 g/mol
LogP6.88
Rot. Bonds10

About benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate

benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate (PubChem CID 15236343) has the molecular formula C37H33N5O5S and a molecular weight of 659.77 g/mol. Its IUPAC name is benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
PubChem CID15236343
Molecular FormulaC37H33N5O5S
Molecular Weight659.77 g/mol
Exact Mass659.22
IUPAC Namebenzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCc1nc2c(C)c(NC(=O)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H33N5O5S/c1-3-33-40-34-25(2)31(39-36(43)29-14-8-5-9-15-29)22-38-35(34)42(33)23-26-18-20-28(21-19-26)30-16-10-11-17-32(30)48(45,46)41-37(44)47-24-27-12-6-4-7-13-27/h4-22H,3,23-24H2,1-2H3,(H,39,43)(H,41,44)
InChIKeyMAUVQUSOEHPYLM-UHFFFAOYSA-N
XLogP6.88
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate (CID 15236343) is benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate is CCc1nc2c(C)c(NC(=O)c3ccccc3)cnc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate?
The InChIKey is MAUVQUSOEHPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O5S/c1-3-33-40-34-25(2)31(39-36(43)29-14-8-5-9-15-29)22-38-35(34)42(33)23-26-18-20-28(21-19-26)30-16-10-11-17-32(30)48(45,46)41-37(44)47-24-27-12-6-4-7-13-27/h4-22H,3,23-24H2,1-2H3,(H,39,43)(H,41,44).
What are the key properties of benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate?
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate has a molecular weight of 659.77 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 15236343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).