1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine

C19H13N3O4S — CID 102164328

IUPAC1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C19H13N3O4S/c23-22(24)15-8-6-14(7-9-15)17-10-11-19-18(20-17)12-13-21(19)27(25,26)16-4-2-1-3-5-16/h1-13H
InChIKeyZILLWMRVVTVUHT-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.85
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine

1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine (PubChem CID 102164328) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine
PubChem CID102164328
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C19H13N3O4S/c23-22(24)15-8-6-14(7-9-15)17-10-11-19-18(20-17)12-13-21(19)27(25,26)16-4-2-1-3-5-16/h1-13H
InChIKeyZILLWMRVVTVUHT-UHFFFAOYSA-N
XLogP3.85
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridine
CID 18176436
methyl 1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-5-carboxylate
CID 74890518
4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one
CID 68730723
1-(4-nitrophenyl)sulfonylimidazol-2-amine
CID 97349476
ethyl 2-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68755526
2-methyl-4-nitro-1-(4-nitrophenyl)sulfonylimidazole
CID 42644918
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine
CID 46703169
1-(4-nitrophenyl)sulfonylpyrazole
CID 737698
4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
CID 141182259
[5-[1-(benzenesulfonyl)indol-5-yl]-3-fluoro-2-pyridinyl]hydrazine
CID 163365939
1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine
CID 141163503

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine (CID 102164328) is 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine is O=[N+]([O-])c1ccc(-c2ccc3c(ccn3S(=O)(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine?
The InChIKey is ZILLWMRVVTVUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c23-22(24)15-8-6-14(7-9-15)17-10-11-19-18(20-17)12-13-21(19)27(25,26)16-4-2-1-3-5-16/h1-13H.
What are the key properties of 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine?
1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine has a molecular weight of 379.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4-nitrophenyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 102164328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).