3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride

C20H19ClFN3O3S — CID 68679346

IUPAC3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1cc(F)cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12
InChIInChI=1S/C20H18FN3O3S.ClH/c21-14-11-16-19(17(12-14)27-10-4-9-22)23-24-20(16)28(25,26)18-8-3-6-13-5-1-2-7-15(13)18;/h1-3,5-8,11-12H,4,9-10,22H2,(H,23,24);1H
InChIKeyHVQPGJHSMUQLOH-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.84
Rot. Bonds6

About 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride

3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride (PubChem CID 68679346) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride
PubChem CID68679346
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1cc(F)cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12
InChIInChI=1S/C20H18FN3O3S.ClH/c21-14-11-16-19(17(12-14)27-10-4-9-22)23-24-20(16)28(25,26)18-8-3-6-13-5-1-2-7-15(13)18;/h1-3,5-8,11-12H,4,9-10,22H2,(H,23,24);1H
InChIKeyHVQPGJHSMUQLOH-UHFFFAOYSA-N
XLogP3.84
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride?
The IUPAC name of 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride (CID 68679346) is 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride is Cl.NCCCOc1cc(F)cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12.
What is the InChIKey of 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride?
The InChIKey is HVQPGJHSMUQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S.ClH/c21-14-11-16-19(17(12-14)27-10-4-9-22)23-24-20(16)28(25,26)18-8-3-6-13-5-1-2-7-15(13)18;/h1-3,5-8,11-12H,4,9-10,22H2,(H,23,24);1H.
What are the key properties of 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride?
3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 68679346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).