N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine

C21H24N2O4S — CID 10157824

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNC3CCOCC3)cccc21
InChIInChI=1S/C21H24N2O4S/c24-28(25,18-5-2-1-3-6-18)23-13-9-19-20(23)7-4-8-21(19)27-16-12-22-17-10-14-26-15-11-17/h1-9,13,17,22H,10-12,14-16H2
InChIKeyGFRRIQQMMDFSHX-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.03
Rot. Bonds7

About N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine (PubChem CID 10157824) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine
PubChem CID10157824
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNC3CCOCC3)cccc21
InChIInChI=1S/C21H24N2O4S/c24-28(25,18-5-2-1-3-6-18)23-13-9-19-20(23)7-4-8-21(19)27-16-12-22-17-10-14-26-15-11-17/h1-9,13,17,22H,10-12,14-16H2
InChIKeyGFRRIQQMMDFSHX-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.03
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 N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine (CID 10157824) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNC3CCOCC3)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine?
The InChIKey is GFRRIQQMMDFSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-28(25,18-5-2-1-3-6-18)23-13-9-19-20(23)7-4-8-21(19)27-16-12-22-17-10-14-26-15-11-17/h1-9,13,17,22H,10-12,14-16H2.
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine has a molecular weight of 400.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]oxan-4-amine is sourced from PubChem (CID 10157824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).