2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine

C25H24N2O5S — CID 164622030

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc4c(c3)OCCO4)cccc21
InChIInChI=1S/C25H24N2O5S/c28-33(29,20-5-2-1-3-6-20)27-13-11-21-22(27)7-4-8-23(21)30-14-12-26-18-19-9-10-24-25(17-19)32-16-15-31-24/h1-11,13,17,26H,12,14-16,18H2
InChIKeyMTBVVAYIBBFTRT-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.82
Rot. Bonds8

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (PubChem CID 164622030) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
PubChem CID164622030
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc4c(c3)OCCO4)cccc21
InChIInChI=1S/C25H24N2O5S/c28-33(29,20-5-2-1-3-6-20)27-13-11-21-22(27)7-4-8-23(21)30-14-12-26-18-19-9-10-24-25(17-19)32-16-15-31-24/h1-11,13,17,26H,12,14-16,18H2
InChIKeyMTBVVAYIBBFTRT-UHFFFAOYSA-N
XLogP3.82
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
(2RS)-1-(1H-indol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)propan-2-ol
CID 44582475
5,6-Bis(phenylmethoxy)-1H-indole
CID 20920
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine
CID 44389529
4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 44413494
4-[7-(1,2,3,6-Tetrahydro-pyridin-4-yl)-[1,3]dioxolo[4,5-f]indole-5-sulfonyl]-phenylamine
CID 44389004
N,N-dimethyl-1-(2-naphthalen-1-ylsulfonyl-7-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-6-yl)methanamine
CID 137646045
N-[4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]phenyl]acetamide
CID 164610804
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine
CID 164611660
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 164616201
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(4-chlorophenyl)methyl]ethane-1,2-diamine
CID 164619537
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 164625599

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (CID 164622030) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc4c(c3)OCCO4)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
The InChIKey is MTBVVAYIBBFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-33(29,20-5-2-1-3-6-20)27-13-11-21-22(27)7-4-8-23(21)30-14-12-26-18-19-9-10-24-25(17-19)32-16-15-31-24/h1-11,13,17,26H,12,14-16,18H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine has a molecular weight of 464.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine is sourced from PubChem (CID 164622030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).