ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C29H26N4O5S — CID 22322147

IUPACethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H26N4O5S/c1-3-38-29(34)26-18-30-28-25(19-31-33(28)22-12-8-5-9-13-22)27(26)32(20-21-10-6-4-7-11-21)39(35,36)24-16-14-23(37-2)15-17-24/h4-19H,3,20H2,1-2H3
InChIKeyICNZFCXLCJUTHW-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.00
Rot. Bonds9

About ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322147) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322147
Molecular FormulaC29H26N4O5S
Molecular Weight542.62 g/mol
Exact Mass542.16
IUPAC Nameethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H26N4O5S/c1-3-38-29(34)26-18-30-28-25(19-31-33(28)22-12-8-5-9-13-22)27(26)32(20-21-10-6-4-7-11-21)39(35,36)24-16-14-23(37-2)15-17-24/h4-19H,3,20H2,1-2H3
InChIKeyICNZFCXLCJUTHW-UHFFFAOYSA-N
XLogP5.00
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10186703
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322115
ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate
CID 54527784
ethyl 5-[(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 5065328
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206977
ethyl 5-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55446785
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 10526009
N-benzyl-4-fluoro-N-(1-phenylpyrazolo[3,4-b]pyridin-4-yl)benzenesulfonamide
CID 141025517

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322147) is ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is ICNZFCXLCJUTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-3-38-29(34)26-18-30-28-25(19-31-33(28)22-12-8-5-9-13-22)27(26)32(20-21-10-6-4-7-11-21)39(35,36)24-16-14-23(37-2)15-17-24/h4-19H,3,20H2,1-2H3.
What are the key properties of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 542.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).