2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine

C22H27N3O3S — CID 164620074

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCNC3)cccc21
InChIInChI=1S/C22H27N3O3S/c26-29(27,19-7-2-1-3-8-19)25-14-11-20-21(25)9-4-10-22(20)28-15-13-24-17-18-6-5-12-23-16-18/h1-4,7-11,14,18,23-24H,5-6,12-13,15-17H2
InChIKeyIVKVXSWFWQQKLZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.85
Rot. Bonds8

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine (PubChem CID 164620074) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine
PubChem CID164620074
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCNC3)cccc21
InChIInChI=1S/C22H27N3O3S/c26-29(27,19-7-2-1-3-8-19)25-14-11-20-21(25)9-4-10-22(20)28-15-13-24-17-18-6-5-12-23-16-18/h1-4,7-11,14,18,23-24H,5-6,12-13,15-17H2
InChIKeyIVKVXSWFWQQKLZ-UHFFFAOYSA-N
XLogP2.85
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine (CID 164620074) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCNC3)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine?
The InChIKey is IVKVXSWFWQQKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-29(27,19-7-2-1-3-8-19)25-14-11-20-21(25)9-4-10-22(20)28-15-13-24-17-18-6-5-12-23-16-18/h1-4,7-11,14,18,23-24H,5-6,12-13,15-17H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine has a molecular weight of 413.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(piperidin-3-ylmethyl)ethanamine is sourced from PubChem (CID 164620074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).