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

C21H22N4O2S2 — CID 59186595

IUPAC1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCCCCSc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N4O2S2/c1-3-4-10-28-17-11-19-20(16-12-23-24(2)14-16)15-25(21(19)22-13-17)29(26,27)18-8-6-5-7-9-18/h5-9,11-15H,3-4,10H2,1-2H3
InChIKeyHNIWXOBHUXESDZ-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.57
Rot. Bonds7

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

1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59186595) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59186595
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCCCCSc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N4O2S2/c1-3-4-10-28-17-11-19-20(16-12-23-24(2)14-16)15-25(21(19)22-13-17)29(26,27)18-8-6-5-7-9-18/h5-9,11-15H,3-4,10H2,1-2H3
InChIKeyHNIWXOBHUXESDZ-UHFFFAOYSA-N
XLogP4.57
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59186595) is 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is CCCCSc1cnc2c(c1)c(-c1cnn(C)c1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is HNIWXOBHUXESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-3-4-10-28-17-11-19-20(16-12-23-24(2)14-16)15-25(21(19)22-13-17)29(26,27)18-8-6-5-7-9-18/h5-9,11-15H,3-4,10H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 426.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59186595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).