1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine

C17H17N5O4S — CID 45267357

IUPAC1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ncc(N3CCNCC3)cc21
InChIInChI=1S/C17H17N5O4S/c23-22(24)15-3-1-2-4-17(15)27(25,26)21-8-5-14-16(21)11-13(12-19-14)20-9-6-18-7-10-20/h1-5,8,11-12,18H,6-7,9-10H2
InChIKeyFCSNTQYNAGFBNS-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.59
Rot. Bonds4

About 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine

1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine (PubChem CID 45267357) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine
PubChem CID45267357
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ncc(N3CCNCC3)cc21
InChIInChI=1S/C17H17N5O4S/c23-22(24)15-3-1-2-4-17(15)27(25,26)21-8-5-14-16(21)11-13(12-19-14)20-9-6-18-7-10-20/h1-5,8,11-12,18H,6-7,9-10H2
InChIKeyFCSNTQYNAGFBNS-UHFFFAOYSA-N
XLogP1.59
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine (CID 45267357) is 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine is O=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ncc(N3CCNCC3)cc21.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine?
The InChIKey is FCSNTQYNAGFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-22(24)15-3-1-2-4-17(15)27(25,26)21-8-5-14-16(21)11-13(12-19-14)20-9-6-18-7-10-20/h1-5,8,11-12,18H,6-7,9-10H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine?
1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine has a molecular weight of 387.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-6-piperazin-1-ylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 45267357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).