2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine

C22H22N2O4S — CID 164623617

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C22H22N2O4S/c1-17-10-11-18(28-17)16-23-13-15-27-22-9-5-8-21-20(22)12-14-24(21)29(25,26)19-6-3-2-4-7-19/h2-12,14,23H,13,15-16H2,1H3
InChIKeyATAVBALWDGSEPM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.95
Rot. Bonds8

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine (PubChem CID 164623617) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine
PubChem CID164623617
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C22H22N2O4S/c1-17-10-11-18(28-17)16-23-13-15-27-22-9-5-8-21-20(22)12-14-24(21)29(25,26)19-6-3-2-4-7-19/h2-12,14,23H,13,15-16H2,1H3
InChIKeyATAVBALWDGSEPM-UHFFFAOYSA-N
XLogP3.95
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
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-[(5-methylfuran-2-yl)methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine (CID 164623617) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine is Cc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine?
The InChIKey is ATAVBALWDGSEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-17-10-11-18(28-17)16-23-13-15-27-22-9-5-8-21-20(22)12-14-24(21)29(25,26)19-6-3-2-4-7-19/h2-12,14,23H,13,15-16H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(5-methylfuran-2-yl)methyl]ethanamine has a molecular weight of 410.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 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-[(5-methylfuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 164623617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).