3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

C17H16FN5O4S — CID 133271623

IUPAC3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c(F)c1
InChIInChI=1S/C17H16FN5O4S/c18-14-10-12(23(24)25)3-4-15(14)21-6-8-22(9-7-21)28(26,27)16-11-20-17-13(16)2-1-5-19-17/h1-5,10-11H,6-9H2,(H,19,20)
InChIKeyLAFUUYVKGFOJAR-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.12
Rot. Bonds4

About 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 133271623) has the molecular formula C17H16FN5O4S and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID133271623
Molecular FormulaC17H16FN5O4S
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c(F)c1
InChIInChI=1S/C17H16FN5O4S/c18-14-10-12(23(24)25)3-4-15(14)21-6-8-22(9-7-21)28(26,27)16-11-20-17-13(16)2-1-5-19-17/h1-5,10-11H,6-9H2,(H,19,20)
InChIKeyLAFUUYVKGFOJAR-UHFFFAOYSA-N
XLogP2.12
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 3482251
3-nitro-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
CID 55975384
2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile
CID 133298338
N-cyclopropyl-5-nitro-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 55988292
5-methyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 133349069
4-(4-fluorophenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 133371641
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 55989267
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 133271623) is 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c(F)c1.
What is the InChIKey of 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LAFUUYVKGFOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4S/c18-14-10-12(23(24)25)3-4-15(14)21-6-8-22(9-7-21)28(26,27)16-11-20-17-13(16)2-1-5-19-17/h1-5,10-11H,6-9H2,(H,19,20).
What are the key properties of 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 405.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 133271623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).