7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid

C17H20FN4O6PS — CID 68717491

IUPAC7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid
SMILESO=P(O)(O)O.O=S(=O)(c1cccc(F)c1)c1ccnc2c(N3CCNCC3)c[nH]c12
InChIInChI=1S/C17H17FN4O2S.H3O4P/c18-12-2-1-3-13(10-12)25(23,24)15-4-5-20-16-14(11-21-17(15)16)22-8-6-19-7-9-22;1-5(2,3)4/h1-5,10-11,19,21H,6-9H2;(H3,1,2,3,4)
InChIKeyLHSXYOIDLPOEKB-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.02
Rot. Bonds3

About 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid

7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid (PubChem CID 68717491) has the molecular formula C17H20FN4O6PS and a molecular weight of 458.41 g/mol. Its IUPAC name is 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid.

Molecular Properties

Compound Name7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid
PubChem CID68717491
Molecular FormulaC17H20FN4O6PS
Molecular Weight458.41 g/mol
Exact Mass458.08
IUPAC Name7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid
SMILESO=P(O)(O)O.O=S(=O)(c1cccc(F)c1)c1ccnc2c(N3CCNCC3)c[nH]c12
InChIInChI=1S/C17H17FN4O2S.H3O4P/c18-12-2-1-3-13(10-12)25(23,24)15-4-5-20-16-14(11-21-17(15)16)22-8-6-19-7-9-22;1-5(2,3)4/h1-5,10-11,19,21H,6-9H2;(H3,1,2,3,4)
InChIKeyLHSXYOIDLPOEKB-UHFFFAOYSA-N
XLogP1.02
TPSA155.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)sulfonyl-7-piperazin-1-yl-2H-pyrazolo[3,4-c]pyridine
CID 10383961
4-(3-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)quinoline
CID 71587769
2-(3-fluorophenyl)sulfonyl-N-methyl-5-piperazin-1-ylaniline
CID 18508958
3-(3-fluorophenyl)sulfonyl-1-methyl-7-piperazin-1-ylindole
CID 10292728
3-(benzenesulfonyl)-7-piperazin-1-yl-1H-pyrrolo[2,3-c]pyridine;hydrochloride
CID 10193970
ethane;7-methoxy-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine
CID 143765615
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline
CID 11256720
3-(benzenesulfonyl)-7-fluoro-5-piperazin-1-yl-1H-pyrrolo[2,3-c]pyridine
CID 10383914
3-(2-methylphenyl)sulfonyl-8-piperazin-1-ylquinoline
CID 10237186
5-fluoro-2-piperazin-1-ylbenzenesulfonic acid
CID 86209670
2-(3-fluorophenyl)sulfonyl-4-piperazin-1-yl-3H-thieno[3,2-c]pyridine-2-sulfonamide
CID 87290225
1-[2-(benzenesulfonyl)phenyl]piperazine
CID 11849201

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid?
The IUPAC name of 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid (CID 68717491) is 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid.
What is the SMILES notation for 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid?
The canonical SMILES for 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid is O=P(O)(O)O.O=S(=O)(c1cccc(F)c1)c1ccnc2c(N3CCNCC3)c[nH]c12.
What is the InChIKey of 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid?
The InChIKey is LHSXYOIDLPOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S.H3O4P/c18-12-2-1-3-13(10-12)25(23,24)15-4-5-20-16-14(11-21-17(15)16)22-8-6-19-7-9-22;1-5(2,3)4/h1-5,10-11,19,21H,6-9H2;(H3,1,2,3,4).
What are the key properties of 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid?
7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid has a molecular weight of 458.41 g/mol, XLogP of 1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)sulfonyl-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;phosphoric acid is sourced from PubChem (CID 68717491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).