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

C23H18N4O2S2 — CID 59186560

IUPAC1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Sc4ccccc4)cc23)cn1
InChIInChI=1S/C23H18N4O2S2/c1-26-15-17(13-25-26)22-16-27(31(28,29)20-10-6-3-7-11-20)23-21(22)12-19(14-24-23)30-18-8-4-2-5-9-18/h2-16H,1H3
InChIKeyHMHDMMPNLNHDDQ-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.82
Rot. Bonds5

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

1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine (PubChem CID 59186560) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine
PubChem CID59186560
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Sc4ccccc4)cc23)cn1
InChIInChI=1S/C23H18N4O2S2/c1-26-15-17(13-25-26)22-16-27(31(28,29)20-10-6-3-7-11-20)23-21(22)12-19(14-24-23)30-18-8-4-2-5-9-18/h2-16H,1H3
InChIKeyHMHDMMPNLNHDDQ-UHFFFAOYSA-N
XLogP4.82
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine (CID 59186560) is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Sc4ccccc4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is HMHDMMPNLNHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-26-15-17(13-25-26)22-16-27(31(28,29)20-10-6-3-7-11-20)23-21(22)12-19(14-24-23)30-18-8-4-2-5-9-18/h2-16H,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 446.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59186560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).