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

C49H71KN8O11S3 — CID 161422189

IUPACpotassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)NC)CC1.[K+]
InChIInChI=1S/C26H34N4O6S2.C19H28N4O4S.C4H9O.K/c1-5-36-26(31)23-16-28-25-22(14-15-30(25)38(34,35)21-12-6-18(2)7-13-21)24(23)29(4)20-10-8-19(9-11-20)17-37(32,33)27-3;1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2;1-4(2,3)5;/h6-7,12-16,19-20,27H,5,8-11,17H2,1-4H3;9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22);1-3H3;/q;;-1;+1
InChIKeyVWWOKVFDNFXVEU-UHFFFAOYSA-N
MW1083.45 g/mol
LogP2.74
Rot. Bonds16

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

potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate (PubChem CID 161422189) has the molecular formula C49H71KN8O11S3 and a molecular weight of 1083.45 g/mol. Its IUPAC name is potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
PubChem CID161422189
Molecular FormulaC49H71KN8O11S3
Molecular Weight1083.45 g/mol
Exact Mass1082.40
IUPAC Namepotassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)NC)CC1.[K+]
InChIInChI=1S/C26H34N4O6S2.C19H28N4O4S.C4H9O.K/c1-5-36-26(31)23-16-28-25-22(14-15-30(25)38(34,35)21-12-6-18(2)7-13-21)24(23)29(4)20-10-8-19(9-11-20)17-37(32,33)27-3;1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2;1-4(2,3)5;/h6-7,12-16,19-20,27H,5,8-11,17H2,1-4H3;9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22);1-3H3;/q;;-1;+1
InChIKeyVWWOKVFDNFXVEU-UHFFFAOYSA-N
XLogP2.74
TPSA255.12 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[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
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
ethyl 4-[[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67278092
ethyl 4-[[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67278094

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
The IUPAC name of potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate (CID 161422189) is potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate.
What is the SMILES notation for potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
The canonical SMILES for potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[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]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N(C)C1CCC(CS(=O)(=O)NC)CC1.[K+].
What is the InChIKey of potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
The InChIKey is VWWOKVFDNFXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S2.C19H28N4O4S.C4H9O.K/c1-5-36-26(31)23-16-28-25-22(14-15-30(25)38(34,35)21-12-6-18(2)7-13-21)24(23)29(4)20-10-8-19(9-11-20)17-37(32,33)27-3;1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2;1-4(2,3)5;/h6-7,12-16,19-20,27H,5,8-11,17H2,1-4H3;9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22);1-3H3;/q;;-1;+1.
What are the key properties of potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate?
potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate has a molecular weight of 1083.45 g/mol, XLogP of 2.74, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate is sourced from PubChem (CID 161422189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).