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

C23H21ClN2O3S — CID 164623135

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3Cl)cccc21
InChIInChI=1S/C23H21ClN2O3S/c24-21-10-5-4-7-18(21)17-25-14-16-29-23-12-6-11-22-20(23)13-15-26(22)30(27,28)19-8-2-1-3-9-19/h1-13,15,25H,14,16-17H2
InChIKeyKAYDYSWEBWGTPA-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.70
Rot. Bonds8

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

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine (PubChem CID 164623135) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine
PubChem CID164623135
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3Cl)cccc21
InChIInChI=1S/C23H21ClN2O3S/c24-21-10-5-4-7-18(21)17-25-14-16-29-23-12-6-11-22-20(23)13-15-26(22)30(27,28)19-8-2-1-3-9-19/h1-13,15,25H,14,16-17H2
InChIKeyKAYDYSWEBWGTPA-UHFFFAOYSA-N
XLogP4.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine (CID 164623135) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3Cl)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine?
The InChIKey is KAYDYSWEBWGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c24-21-10-5-4-7-18(21)17-25-14-16-29-23-12-6-11-22-20(23)13-15-26(22)30(27,28)19-8-2-1-3-9-19/h1-13,15,25H,14,16-17H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine has a molecular weight of 440.95 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(2-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 164623135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).