ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

C25H32N4O6S2 — CID 138595445

IUPACethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C25H32N4O6S2/c1-4-35-25(30)22-15-27-24-21(13-14-29(24)37(33,34)20-11-5-17(2)6-12-20)23(22)28-19-9-7-18(8-10-19)16-36(31,32)26-3/h5-6,11-15,18-19,26H,4,7-10,16H2,1-3H3,(H,27,28)
InChIKeyPYRLEPXPICPEQR-UHFFFAOYSA-N
MW548.69 g/mol
LogP3.28
Rot. Bonds9

About ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595445) has the molecular formula C25H32N4O6S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595445
Molecular FormulaC25H32N4O6S2
Molecular Weight548.69 g/mol
Exact Mass548.18
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C25H32N4O6S2/c1-4-35-25(30)22-15-27-24-21(13-14-29(24)37(33,34)20-11-5-17(2)6-12-20)23(22)28-19-9-7-18(8-10-19)16-36(31,32)26-3/h5-6,11-15,18-19,26H,4,7-10,16H2,1-3H3,(H,27,28)
InChIKeyPYRLEPXPICPEQR-UHFFFAOYSA-N
XLogP3.28
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595445) is ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)NC)CC1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is PYRLEPXPICPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S2/c1-4-35-25(30)22-15-27-24-21(13-14-29(24)37(33,34)20-11-5-17(2)6-12-20)23(22)28-19-9-7-18(8-10-19)16-36(31,32)26-3/h5-6,11-15,18-19,26H,4,7-10,16H2,1-3H3,(H,27,28).
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).