1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium

C22H15N3O3S — CID 135027937

IUPAC1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
SMILESO=S(=O)(c1ccccc1)n1cc(-c2c3ccccc3cc[n+]2[O-])c2cccnc21
InChIInChI=1S/C22H15N3O3S/c26-24-14-12-16-7-4-5-10-18(16)21(24)20-15-25(22-19(20)11-6-13-23-22)29(27,28)17-8-2-1-3-9-17/h1-15H
InChIKeyHXKZGACVAYGOEF-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.73
Rot. Bonds3

About 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium

1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium (PubChem CID 135027937) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
PubChem CID135027937
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
SMILESO=S(=O)(c1ccccc1)n1cc(-c2c3ccccc3cc[n+]2[O-])c2cccnc21
InChIInChI=1S/C22H15N3O3S/c26-24-14-12-16-7-4-5-10-18(16)21(24)20-15-25(22-19(20)11-6-13-23-22)29(27,28)17-8-2-1-3-9-17/h1-15H
InChIKeyHXKZGACVAYGOEF-UHFFFAOYSA-N
XLogP3.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidoquinolin-1-ium
CID 135027936
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
CID 141161136
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline
CID 57337942
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866758
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
CID 57337843
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 172860520
3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
CID 141203599
2-[1-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylethanamine
CID 22663097

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium (CID 135027937) is 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium is O=S(=O)(c1ccccc1)n1cc(-c2c3ccccc3cc[n+]2[O-])c2cccnc21.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium?
The InChIKey is HXKZGACVAYGOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-24-14-12-16-7-4-5-10-18(16)21(24)20-15-25(22-19(20)11-6-13-23-22)29(27,28)17-8-2-1-3-9-17/h1-15H.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium?
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium has a molecular weight of 401.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 135027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).