1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine

C17H17ClN2O2S — CID 141163503

IUPAC1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(Cl)ccc32)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-17(2,3)12-4-6-13(7-5-12)23(21,22)20-11-10-14-15(20)8-9-16(18)19-14/h4-11H,1-3H3
InChIKeyQGBRYCMYWFXMMU-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.22
Rot. Bonds2

About 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine

1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine (PubChem CID 141163503) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine
PubChem CID141163503
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(Cl)ccc32)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-17(2,3)12-4-6-13(7-5-12)23(21,22)20-11-10-14-15(20)8-9-16(18)19-14/h4-11H,1-3H3
InChIKeyQGBRYCMYWFXMMU-UHFFFAOYSA-N
XLogP4.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine (CID 141163503) is 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine is CC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(Cl)ccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine?
The InChIKey is QGBRYCMYWFXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-17(2,3)12-4-6-13(7-5-12)23(21,22)20-11-10-14-15(20)8-9-16(18)19-14/h4-11H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine?
1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine has a molecular weight of 348.86 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 141163503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).