methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C27H26N2O7S2 — CID 86654496

IUPACmethyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)cc(C(=CC(C)C)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26N2O7S2/c1-18(2)14-25(36-38(33,34)23-12-10-19(3)11-13-23)24-16-20-15-21(27(30)35-4)17-28-26(20)29(24)37(31,32)22-8-6-5-7-9-22/h5-18H,1-4H3
InChIKeyJIELMMKBEFXOAA-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.77
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 86654496) has the molecular formula C27H26N2O7S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID86654496
Molecular FormulaC27H26N2O7S2
Molecular Weight554.65 g/mol
Exact Mass554.12
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)cc(C(=CC(C)C)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26N2O7S2/c1-18(2)14-25(36-38(33,34)23-12-10-19(3)11-13-23)24-16-20-15-21(27(30)35-4)17-28-26(20)29(24)37(31,32)22-8-6-5-7-9-22/h5-18H,1-4H3
InChIKeyJIELMMKBEFXOAA-UHFFFAOYSA-N
XLogP4.77
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654515
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 87316440
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 71299156
3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
CID 67229150
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide
CID 89405163
2-[(Z)-1-methoxy-2-(4-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylindole
CID 25228635
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705
methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997982

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 86654496) is methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)cc(C(=CC(C)C)OS(=O)(=O)c1ccc(C)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is JIELMMKBEFXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S2/c1-18(2)14-25(36-38(33,34)23-12-10-19(3)11-13-23)24-16-20-15-21(27(30)35-4)17-28-26(20)29(24)37(31,32)22-8-6-5-7-9-22/h5-18H,1-4H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 86654496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).