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

C21H21N3O4S — CID 68680372

IUPAC3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine
SMILESCOc1cc(OCCCN)c2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C21H21N3O4S/c1-27-15-12-17-20(18(13-15)28-11-5-10-22)23-24-21(17)29(25,26)19-9-4-7-14-6-2-3-8-16(14)19/h2-4,6-9,12-13H,5,10-11,22H2,1H3,(H,23,24)
InChIKeyPLOKBKWDGQUNFK-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.29
Rot. Bonds7

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

3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine (PubChem CID 68680372) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine
PubChem CID68680372
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine
SMILESCOc1cc(OCCCN)c2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C21H21N3O4S/c1-27-15-12-17-20(18(13-15)28-11-5-10-22)23-24-21(17)29(25,26)19-9-4-7-14-6-2-3-8-16(14)19/h2-4,6-9,12-13H,5,10-11,22H2,1H3,(H,23,24)
InChIKeyPLOKBKWDGQUNFK-UHFFFAOYSA-N
XLogP3.29
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-fluoro-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine;hydrochloride
CID 68679346
2-[(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)oxy]ethanamine
CID 58812067
N,N-dimethyl-4-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]butan-1-amine
CID 68679888
6-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]hexan-3-amine
CID 69137588
5-(2-azidoethoxy)-3-naphthalen-1-ylsulfonyl-2H-indazole
CID 58812086
4-methyl-4-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)hexan-1-amine
CID 90743906
3-naphthalen-1-ylsulfonyl-5-(3-piperidin-1-ylpropoxy)-2H-indazole;hydrochloride
CID 68681311
3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
CID 68679898
3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
CID 68681547
methyl 3-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)propanoate
CID 68679834
7-(1,3-dichloropropan-2-yloxy)-3-naphthalen-1-ylsulfonyl-2H-indazole;2-(1,3-dichloropropan-2-yloxy)-6-(naphthalen-1-ylsulfonylmethyl)aniline
CID 157440336
5-(1-butylpiperidin-4-yl)oxy-3-naphthalen-1-ylsulfonyl-2H-indazole;hydrochloride
CID 68690371

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine (CID 68680372) is 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine is COc1cc(OCCCN)c2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1.
What is the InChIKey of 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine?
The InChIKey is PLOKBKWDGQUNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-27-15-12-17-20(18(13-15)28-11-5-10-22)23-24-21(17)29(25,26)19-9-4-7-14-6-2-3-8-16(14)19/h2-4,6-9,12-13H,5,10-11,22H2,1H3,(H,23,24).
What are the key properties of 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine?
3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine has a molecular weight of 411.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)oxy]propan-1-amine is sourced from PubChem (CID 68680372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).