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

C39H64N2O8SSi — CID 66845057

IUPACN-cyclohexyl-3-[2-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCC1(C)OCc2cc([C@H](O)CNCCCCCCOCCOCc3cccc(S(=O)(=O)N(COCC[Si](C)(C)C)C4CCCCC4)c3)ccc2O1
InChIInChI=1S/C39H64N2O8SSi/c1-39(2)48-30-34-27-33(18-19-38(34)49-39)37(42)28-40-20-11-6-7-12-21-45-22-23-46-29-32-14-13-17-36(26-32)50(43,44)41(35-15-9-8-10-16-35)31-47-24-25-51(3,4)5/h13-14,17-19,26-27,35,37,40,42H,6-12,15-16,20-25,28-31H2,1-5H3/t37-/m1/s1
InChIKeyVGGFYNSWCGPQST-DIPNUNPCSA-N
MW749.10 g/mol
LogP7.38
Rot. Bonds23

About 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

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 (PubChem CID 66845057) has the molecular formula C39H64N2O8SSi and a molecular weight of 749.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID66845057
Molecular FormulaC39H64N2O8SSi
Molecular Weight749.10 g/mol
Exact Mass748.42
IUPAC NameN-cyclohexyl-3-[2-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCC1(C)OCc2cc([C@H](O)CNCCCCCCOCCOCc3cccc(S(=O)(=O)N(COCC[Si](C)(C)C)C4CCCCC4)c3)ccc2O1
InChIInChI=1S/C39H64N2O8SSi/c1-39(2)48-30-34-27-33(18-19-38(34)49-39)37(42)28-40-20-11-6-7-12-21-45-22-23-46-29-32-14-13-17-36(26-32)50(43,44)41(35-15-9-8-10-16-35)31-47-24-25-51(3,4)5/h13-14,17-19,26-27,35,37,40,42H,6-12,15-16,20-25,28-31H2,1-5H3/t37-/m1/s1
InChIKeyVGGFYNSWCGPQST-DIPNUNPCSA-N
XLogP7.38
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.10
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 66845429
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
CID 46833993
4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69200859
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
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
benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid
CID 67453370
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540
3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid
CID 69389326
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OCc2cc([C@H](O)CNCCCCCCOCCOCc3cccc(S(=O)(=O)N(COCC[Si](C)(C)C)C4CCCCC4)c3)ccc2O1.
What is the InChIKey of 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?
The InChIKey is VGGFYNSWCGPQST-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H64N2O8SSi/c1-39(2)48-30-34-27-33(18-19-38(34)49-39)37(42)28-40-20-11-6-7-12-21-45-22-23-46-29-32-14-13-17-36(26-32)50(43,44)41(35-15-9-8-10-16-35)31-47-24-25-51(3,4)5/h13-14,17-19,26-27,35,37,40,42H,6-12,15-16,20-25,28-31H2,1-5H3/t37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 749.10 g/mol, XLogP of 7.38, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66845057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).