1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine

C28H22N4O4S2 — CID 58395877

IUPAC1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccnc5c4ccn5S(=O)(=O)c4ccc(C)cc4)ccnc32)cc1
InChIInChI=1S/C28H22N4O4S2/c1-19-3-7-21(8-4-19)37(33,34)31-17-13-25-23(11-15-29-27(25)31)24-12-16-30-28-26(24)14-18-32(28)38(35,36)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKeyZUTLVMOWWJOLSU-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 58395877) has the molecular formula C28H22N4O4S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID58395877
Molecular FormulaC28H22N4O4S2
Molecular Weight542.64 g/mol
Exact Mass542.11
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccnc5c4ccn5S(=O)(=O)c4ccc(C)cc4)ccnc32)cc1
InChIInChI=1S/C28H22N4O4S2/c1-19-3-7-21(8-4-19)37(33,34)31-17-13-25-23(11-15-29-27(25)31)24-12-16-30-28-26(24)14-18-32(28)38(35,36)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKeyZUTLVMOWWJOLSU-UHFFFAOYSA-N
XLogP5.14
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine (CID 58395877) is 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccnc5c4ccn5S(=O)(=O)c4ccc(C)cc4)ccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is ZUTLVMOWWJOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S2/c1-19-3-7-21(8-4-19)37(33,34)31-17-13-25-23(11-15-29-27(25)31)24-12-16-30-28-26(24)14-18-32(28)38(35,36)22-9-5-20(2)6-10-22/h3-18H,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 542.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58395877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).