4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide

C28H42N2O6S — CID 69200859

IUPAC4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide
SMILESCC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3ccc(S(N)(=O)=O)cc3)ccc2O1
InChIInChI=1S/C28H42N2O6S/c1-28(2)35-21-24-19-23(12-15-27(24)36-28)26(31)20-30-16-6-3-4-7-17-34-18-8-5-9-22-10-13-25(14-11-22)37(29,32)33/h10-15,19,26,30-31H,3-9,16-18,20-21H2,1-2H3,(H2,29,32,33)/t26-/m1/s1
InChIKeyLSGYLQJBCXEXNW-AREMUKBSSA-N
MW534.72 g/mol
LogP4.20
Rot. Bonds16

About 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide

4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide (PubChem CID 69200859) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide
PubChem CID69200859
Molecular FormulaC28H42N2O6S
Molecular Weight534.72 g/mol
Exact Mass534.28
IUPAC Name4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide
SMILESCC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3ccc(S(N)(=O)=O)cc3)ccc2O1
InChIInChI=1S/C28H42N2O6S/c1-28(2)35-21-24-19-23(12-15-27(24)36-28)26(31)20-30-16-6-3-4-7-17-34-18-8-5-9-22-10-13-25(14-11-22)37(29,32)33/h10-15,19,26,30-31H,3-9,16-18,20-21H2,1-2H3,(H2,29,32,33)/t26-/m1/s1
InChIKeyLSGYLQJBCXEXNW-AREMUKBSSA-N
XLogP4.20
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
CID 46833993
3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69200495
(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 66845429
1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 69445755
benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid
CID 67453370
4-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 69344107
4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 69344113
1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
CID 66845478
N-cyclohexyl-3-[2-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
CID 66845057
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540
3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one
CID 91571892
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-[4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethanol
CID 142890269

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide?
The IUPAC name of 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide (CID 69200859) is 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide is CC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3ccc(S(N)(=O)=O)cc3)ccc2O1.
What is the InChIKey of 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide?
The InChIKey is LSGYLQJBCXEXNW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-28(2)35-21-24-19-23(12-15-27(24)36-28)26(31)20-30-16-6-3-4-7-17-34-18-8-5-9-22-10-13-25(14-11-22)37(29,32)33/h10-15,19,26,30-31H,3-9,16-18,20-21H2,1-2H3,(H2,29,32,33)/t26-/m1/s1.
What are the key properties of 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide?
4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide has a molecular weight of 534.72 g/mol, XLogP of 4.20, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 69200859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).