[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite

C24H23N3O7S3 — CID 89292273

IUPAC[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite
SMILESO=S(O)OCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23N3O7S3/c28-35(29)34-17-19-16-23-22(18-8-10-21(11-9-18)36(30,31)26-14-4-5-15-26)12-13-25-24(23)27(19)37(32,33)20-6-2-1-3-7-20/h1-3,6-13,16H,4-5,14-15,17H2,(H,28,29)
InChIKeyOPVFSFIAQMTIJJ-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.38
Rot. Bonds8

About [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite

[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite (PubChem CID 89292273) has the molecular formula C24H23N3O7S3 and a molecular weight of 561.66 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite
PubChem CID89292273
Molecular FormulaC24H23N3O7S3
Molecular Weight561.66 g/mol
Exact Mass561.07
IUPAC Name[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite
SMILESO=S(O)OCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23N3O7S3/c28-35(29)34-17-19-16-23-22(18-8-10-21(11-9-18)36(30,31)26-14-4-5-15-26)12-13-25-24(23)27(19)37(32,33)20-6-2-1-3-7-20/h1-3,6-13,16H,4-5,14-15,17H2,(H,28,29)
InChIKeyOPVFSFIAQMTIJJ-UHFFFAOYSA-N
XLogP3.38
TPSA135.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-2-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 68635063
1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 71122676
2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane
CID 143647072
1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanamine;tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
CID 160553213
[2-(pyrazol-1-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 68633573
2-benzyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 24985454
2-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-2-yl]ethanol
CID 138491902
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methanol
CID 70922929
4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
CID 70922935
N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
CID 91264428
2-(pyridin-4-yloxymethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744372

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite?
The IUPAC name of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite (CID 89292273) is [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite.
What is the SMILES notation for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite?
The canonical SMILES for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite is O=S(O)OCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite?
The InChIKey is OPVFSFIAQMTIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S3/c28-35(29)34-17-19-16-23-22(18-8-10-21(11-9-18)36(30,31)26-14-4-5-15-26)12-13-25-24(23)27(19)37(32,33)20-6-2-1-3-7-20/h1-3,6-13,16H,4-5,14-15,17H2,(H,28,29).
What are the key properties of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite?
[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite has a molecular weight of 561.66 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl hydrogen sulfite is sourced from PubChem (CID 89292273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).