2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C32H47NO6S — CID 69310831

IUPAC2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC1(C)OCc2cc(C(CO)NCCCCCCOCCOCc3cccc(S(=O)C4CCCC4)c3)ccc2O1
InChIInChI=1S/C32H47NO6S/c1-32(2)38-24-27-21-26(14-15-31(27)39-32)30(22-34)33-16-7-3-4-8-17-36-18-19-37-23-25-10-9-13-29(20-25)40(35)28-11-5-6-12-28/h9-10,13-15,20-21,28,30,33-34H,3-8,11-12,16-19,22-24H2,1-2H3
InChIKeySUPLYNUISWECCW-UHFFFAOYSA-N
MW573.80 g/mol
LogP5.80
Rot. Bonds17

About 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 69310831) has the molecular formula C32H47NO6S and a molecular weight of 573.80 g/mol. Its IUPAC name is 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
PubChem CID69310831
Molecular FormulaC32H47NO6S
Molecular Weight573.80 g/mol
Exact Mass573.31
IUPAC Name2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCC1(C)OCc2cc(C(CO)NCCCCCCOCCOCc3cccc(S(=O)C4CCCC4)c3)ccc2O1
InChIInChI=1S/C32H47NO6S/c1-32(2)38-24-27-21-26(14-15-31(27)39-32)30(22-34)33-16-7-3-4-8-17-36-18-19-37-23-25-10-9-13-29(20-25)40(35)28-11-5-6-12-28/h9-10,13-15,20-21,28,30,33-34H,3-8,11-12,16-19,22-24H2,1-2H3
InChIKeySUPLYNUISWECCW-UHFFFAOYSA-N
XLogP5.80
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 69310831) is 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is CC1(C)OCc2cc(C(CO)NCCCCCCOCCOCc3cccc(S(=O)C4CCCC4)c3)ccc2O1.
What is the InChIKey of 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The InChIKey is SUPLYNUISWECCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO6S/c1-32(2)38-24-27-21-26(14-15-31(27)39-32)30(22-34)33-16-7-3-4-8-17-36-18-19-37-23-25-10-9-13-29(20-25)40(35)28-11-5-6-12-28/h9-10,13-15,20-21,28,30,33-34H,3-8,11-12,16-19,22-24H2,1-2H3.
What are the key properties of 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 573.80 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]hexylamino]-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 69310831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).