[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid

C24H29N3O7S2 — CID 138595376

IUPAC[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C24H29N3O7S2/c1-3-34-24(28)21-14-25-23-20(12-13-27(23)36(32,33)19-10-4-16(2)5-11-19)22(21)26-18-8-6-17(7-9-18)15-35(29,30)31/h4-5,10-14,17-18H,3,6-9,15H2,1-2H3,(H,25,26)(H,29,30,31)
InChIKeyFMOTWLBOLWEXME-UHFFFAOYSA-N
MW535.64 g/mol
LogP3.62
Rot. Bonds8

About [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid

[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid (PubChem CID 138595376) has the molecular formula C24H29N3O7S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
PubChem CID138595376
Molecular FormulaC24H29N3O7S2
Molecular Weight535.64 g/mol
Exact Mass535.14
IUPAC Name[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)O)CC1
InChIInChI=1S/C24H29N3O7S2/c1-3-34-24(28)21-14-25-23-20(12-13-27(23)36(32,33)19-10-4-16(2)5-11-19)22(21)26-18-8-6-17(7-9-18)15-35(29,30)31/h4-5,10-14,17-18H,3,6-9,15H2,1-2H3,(H,25,26)(H,29,30,31)
InChIKeyFMOTWLBOLWEXME-UHFFFAOYSA-N
XLogP3.62
TPSA144.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624638
potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride
CID 161408085
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
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
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126503485
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 67517887
[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 76743942
ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
ethyl N-[3-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 123820039
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634

Frequently Asked Questions

What is the IUPAC name of [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid?
The IUPAC name of [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid (CID 138595376) is [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid?
The canonical SMILES for [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid is CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)O)CC1.
What is the InChIKey of [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid?
The InChIKey is FMOTWLBOLWEXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7S2/c1-3-34-24(28)21-14-25-23-20(12-13-27(23)36(32,33)19-10-4-16(2)5-11-19)22(21)26-18-8-6-17(7-9-18)15-35(29,30)31/h4-5,10-14,17-18H,3,6-9,15H2,1-2H3,(H,25,26)(H,29,30,31).
What are the key properties of [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid?
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid has a molecular weight of 535.64 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid is sourced from PubChem (CID 138595376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).