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

C47H67KN8O11S3 — CID 158102689

IUPACpotassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)NC)CC1.[K+]
InChIInChI=1S/C25H32N4O6S2.C18H26N4O4S.C4H9O.K/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;1-3-26-18(23)15-10-21-17-14(8-9-20-17)16(15)22-13-6-4-12(5-7-13)11-27(24,25)19-2;1-4(2,3)5;/h5-6,11-15,18-19,26H,4,7-10,16H2,1-3H3,(H,27,28);8-10,12-13,19H,3-7,11H2,1-2H3,(H2,20,21,22);1-3H3;/q;;-1;+1
InChIKeyFPLNUTXNWLTPSU-UHFFFAOYSA-N
MW1055.40 g/mol
LogP2.69
Rot. Bonds16

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

potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate (PubChem CID 158102689) has the molecular formula C47H67KN8O11S3 and a molecular weight of 1055.40 g/mol. Its IUPAC name is potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
PubChem CID158102689
Molecular FormulaC47H67KN8O11S3
Molecular Weight1055.40 g/mol
Exact Mass1054.37
IUPAC Namepotassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)NC)CC1.[K+]
InChIInChI=1S/C25H32N4O6S2.C18H26N4O4S.C4H9O.K/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;1-3-26-18(23)15-10-21-17-14(8-9-20-17)16(15)22-13-6-4-12(5-7-13)11-27(24,25)19-2;1-4(2,3)5;/h5-6,11-15,18-19,26H,4,7-10,16H2,1-3H3,(H,27,28);8-10,12-13,19H,3-7,11H2,1-2H3,(H2,20,21,22);1-3H3;/q;;-1;+1
InChIKeyFPLNUTXNWLTPSU-UHFFFAOYSA-N
XLogP2.69
TPSA272.70 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.40
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate with MolForge

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Related Compounds

US10981906, Example 92
CID 138595340
US10981906, Example 94
CID 138595381
2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595404
2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624651
2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 162466045
2-fluoroethyl 4-[methyl-[4-[(methylamino-methylidene-oxo-lambda6-sulfanyl)methyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 160011165
2-fluoroethyl 4-[[4-[(methylamino-methylidene-oxo-lambda6-sulfanyl)methyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 161925011
methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 25226665
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] pyridine-3-carboxylate
CID 53676535
2-tert-butoxycarbonylamino-5-[3-(1H-indol-7-yl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-benzoic acid methyl ester
CID 57731538
ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 57928365
ethyl 4-(cyclohexylamino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 58558104

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
The IUPAC name of potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate (CID 158102689) is potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate.
What is the SMILES notation for potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
The canonical SMILES for potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate is CC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)NC)CC1.[K+].
What is the InChIKey of potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
The InChIKey is FPLNUTXNWLTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S2.C18H26N4O4S.C4H9O.K/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;1-3-26-18(23)15-10-21-17-14(8-9-20-17)16(15)22-13-6-4-12(5-7-13)11-27(24,25)19-2;1-4(2,3)5;/h5-6,11-15,18-19,26H,4,7-10,16H2,1-3H3,(H,27,28);8-10,12-13,19H,3-7,11H2,1-2H3,(H2,20,21,22);1-3H3;/q;;-1;+1.
What are the key properties of potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate has a molecular weight of 1055.40 g/mol, XLogP of 2.69, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate is sourced from PubChem (CID 158102689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).