5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine

C18H13ClN4O2S — CID 141163448

IUPAC5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3ccc4nc(Cl)ccc43)c2)n1
InChIInChI=1S/C18H13ClN4O2S/c1-12-20-9-7-15(21-12)13-3-2-4-14(11-13)26(24,25)23-10-8-16-17(23)5-6-18(19)22-16/h2-11H,1H3
InChIKeyILYWXGHOVAMHSA-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.69
Rot. Bonds3

About 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine

5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine (PubChem CID 141163448) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
PubChem CID141163448
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine
SMILESCc1nccc(-c2cccc(S(=O)(=O)n3ccc4nc(Cl)ccc43)c2)n1
InChIInChI=1S/C18H13ClN4O2S/c1-12-20-9-7-15(21-12)13-3-2-4-14(11-13)26(24,25)23-10-8-16-17(23)5-6-18(19)22-16/h2-11H,1H3
InChIKeyILYWXGHOVAMHSA-UHFFFAOYSA-N
XLogP3.69
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
The IUPAC name of 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine (CID 141163448) is 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine is Cc1nccc(-c2cccc(S(=O)(=O)n3ccc4nc(Cl)ccc43)c2)n1.
What is the InChIKey of 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
The InChIKey is ILYWXGHOVAMHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-12-20-9-7-15(21-12)13-3-2-4-14(11-13)26(24,25)23-10-8-16-17(23)5-6-18(19)22-16/h2-11H,1H3.
What are the key properties of 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine?
5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine has a molecular weight of 384.85 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 141163448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).