[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate

C27H21BrN2O5S2 — CID 59699753

IUPAC[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)cc34)cc2)cc1
InChIInChI=1S/C27H21BrN2O5S2/c1-18-3-11-23(12-4-18)36(31,32)30-17-26(25-15-21(28)16-29-27(25)30)20-7-9-22(10-8-20)35-37(33,34)24-13-5-19(2)6-14-24/h3-17H,1-2H3
InChIKeyYUOICJGKYOOIAU-UHFFFAOYSA-N
MW597.51 g/mol
LogP6.09
Rot. Bonds6

About [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate

[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 59699753) has the molecular formula C27H21BrN2O5S2 and a molecular weight of 597.51 g/mol. Its IUPAC name is [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID59699753
Molecular FormulaC27H21BrN2O5S2
Molecular Weight597.51 g/mol
Exact Mass596.01
IUPAC Name[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)cc34)cc2)cc1
InChIInChI=1S/C27H21BrN2O5S2/c1-18-3-11-23(12-4-18)36(31,32)30-17-26(25-15-21(28)16-29-27(25)30)20-7-9-22(10-8-20)35-37(33,34)24-13-5-19(2)6-14-24/h3-17H,1-2H3
InChIKeyYUOICJGKYOOIAU-UHFFFAOYSA-N
XLogP6.09
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate (CID 59699753) is [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Br)cc34)cc2)cc1.
What is the InChIKey of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YUOICJGKYOOIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O5S2/c1-18-3-11-23(12-4-18)36(31,32)30-17-26(25-15-21(28)16-29-27(25)30)20-7-9-22(10-8-20)35-37(33,34)24-13-5-19(2)6-14-24/h3-17H,1-2H3.
What are the key properties of [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate?
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 597.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59699753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).