1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C41H30N4O2S2 — CID 59128656

IUPAC1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C41H30N4O2S2/c46-49(47,37-24-14-5-15-25-37)44-30-39(38-26-36(28-42-40(38)44)48-35-22-12-4-13-23-35)31-27-43-45(29-31)41(32-16-6-1-7-17-32,33-18-8-2-9-19-33)34-20-10-3-11-21-34/h1-30H
InChIKeyQKDMIWNUUHQIJF-UHFFFAOYSA-N
MW674.85 g/mol
LogP9.13
Rot. Bonds9

About 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59128656) has the molecular formula C41H30N4O2S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59128656
Molecular FormulaC41H30N4O2S2
Molecular Weight674.85 g/mol
Exact Mass674.18
IUPAC Name1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C41H30N4O2S2/c46-49(47,37-24-14-5-15-25-37)44-30-39(38-26-36(28-42-40(38)44)48-35-22-12-4-13-23-35)31-27-43-45(29-31)41(32-16-6-1-7-17-32,33-18-8-2-9-19-33)34-20-10-3-11-21-34/h1-30H
InChIKeyQKDMIWNUUHQIJF-UHFFFAOYSA-N
XLogP9.13
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-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

Related Compounds

7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958116
2,7-Diphenylpyrazolo[1,5-a]pyrimidin-6-yl phenyl sulfone
CID 1214657
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
3-(4-Fluorophenyl)-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1477934
5-(4-Methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 162652459
2,7-Bis(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl phenyl sulfone
CID 1214635
10-(4-Fluorophenyl)-11-(4-methylsulfonylphenyl)-5-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 10598466
10-(4-Fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 10836144
N,N-diethyl-3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 40091497
4-(4,12-Diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456680
4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456709
7-(4-Methylphenyl)-2-phenyl-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine
CID 44585904

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59128656) is 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is QKDMIWNUUHQIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O2S2/c46-49(47,37-24-14-5-15-25-37)44-30-39(38-26-36(28-42-40(38)44)48-35-22-12-4-13-23-35)31-27-43-45(29-31)41(32-16-6-1-7-17-32,33-18-8-2-9-19-33)34-20-10-3-11-21-34/h1-30H.
What are the key properties of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 674.85 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59128656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).