6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine

C23H25N3O3S — CID 69137588

IUPAC6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine
SMILESCCC(N)CCCOc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C23H25N3O3S/c1-2-17(24)9-6-14-29-18-12-13-21-20(15-18)23(26-25-21)30(27,28)22-11-5-8-16-7-3-4-10-19(16)22/h3-5,7-8,10-13,15,17H,2,6,9,14,24H2,1H3,(H,25,26)
InChIKeySFVGCZFZHSXLOQ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.45
Rot. Bonds8

About 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine

6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine (PubChem CID 69137588) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine.

Molecular Properties

Compound Name6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine
PubChem CID69137588
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine
SMILESCCC(N)CCCOc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C23H25N3O3S/c1-2-17(24)9-6-14-29-18-12-13-21-20(15-18)23(26-25-21)30(27,28)22-11-5-8-16-7-3-4-10-19(16)22/h3-5,7-8,10-13,15,17H,2,6,9,14,24H2,1H3,(H,25,26)
InChIKeySFVGCZFZHSXLOQ-UHFFFAOYSA-N
XLogP4.45
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.45
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 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine?
The IUPAC name of 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine (CID 69137588) is 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine.
What is the SMILES notation for 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine?
The canonical SMILES for 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine is CCC(N)CCCOc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1.
What is the InChIKey of 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine?
The InChIKey is SFVGCZFZHSXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-17(24)9-6-14-29-18-12-13-21-20(15-18)23(26-25-21)30(27,28)22-11-5-8-16-7-3-4-10-19(16)22/h3-5,7-8,10-13,15,17H,2,6,9,14,24H2,1H3,(H,25,26).
What are the key properties of 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine?
6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine has a molecular weight of 423.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine is sourced from PubChem (CID 69137588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).