N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide

C46H65NO12S — CID 126735679

IUPACN-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide
SMILESCCC1CC(CCCC2CC(CC(O)CCCC3CC(CCC[C@H](C)O)OC(CNS(=O)(=O)c4ccccc4)O3)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1
InChIInChI=1S/C46H65NO12S/c1-3-33-27-36(57-45(56-33)40-22-7-9-24-42(40)50)18-13-19-37-29-38(59-46(58-37)41-23-8-10-25-43(41)51)26-32(49)15-12-17-35-28-34(16-11-14-31(2)48)54-44(55-35)30-47-60(52,53)39-20-5-4-6-21-39/h4-10,20-25,31-38,44-51H,3,11-19,26-30H2,1-2H3/t31-,32?,33?,34?,35?,36?,37?,38?,44?,45?,46?/m0/s1
InChIKeyMJBUHDPAOHJBSW-CFYRYTSASA-N
MW856.09 g/mol
LogP7.67
Rot. Bonds21

About N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide

N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide (PubChem CID 126735679) has the molecular formula C46H65NO12S and a molecular weight of 856.09 g/mol. Its IUPAC name is N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide
PubChem CID126735679
Molecular FormulaC46H65NO12S
Molecular Weight856.09 g/mol
Exact Mass855.42
IUPAC NameN-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide
SMILESCCC1CC(CCCC2CC(CC(O)CCCC3CC(CCC[C@H](C)O)OC(CNS(=O)(=O)c4ccccc4)O3)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1
InChIInChI=1S/C46H65NO12S/c1-3-33-27-36(57-45(56-33)40-22-7-9-24-42(40)50)18-13-19-37-29-38(59-46(58-37)41-23-8-10-25-43(41)51)26-32(49)15-12-17-35-28-34(16-11-14-31(2)48)54-44(55-35)30-47-60(52,53)39-20-5-4-6-21-39/h4-10,20-25,31-38,44-51H,3,11-19,26-30H2,1-2H3/t31-,32?,33?,34?,35?,36?,37?,38?,44?,45?,46?/m0/s1
InChIKeyMJBUHDPAOHJBSW-CFYRYTSASA-N
XLogP7.67
TPSA182.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.09
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
CID 126730931
2,5-dihydroxybenzaldehyde;2-[(6S)-4-[5-[2-(2,5-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,4-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
CID 157088457
2-[[4-ethyl-6-[2-hydroxy-5-[6-[2-[6-(2-hydroxybutyl)-2-[2-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione
CID 129064334
N-[[5-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]methyl]benzenesulfonamide
CID 110367829
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572384
N-(4-hydroxypentyl)-3,5-dimethylbenzenesulfonamide
CID 106125984
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]benzenesulfonamide
CID 47114338
N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66005680
N-(2-methylheptyl)benzenesulfonamide
CID 143260336

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide (CID 126735679) is N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide is CCC1CC(CCCC2CC(CC(O)CCCC3CC(CCC[C@H](C)O)OC(CNS(=O)(=O)c4ccccc4)O3)OC(c3ccccc3O)O2)OC(c2ccccc2O)O1.
What is the InChIKey of N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is MJBUHDPAOHJBSW-CFYRYTSASA-N. The full InChI is InChI=1S/C46H65NO12S/c1-3-33-27-36(57-45(56-33)40-22-7-9-24-42(40)50)18-13-19-37-29-38(59-46(58-37)41-23-8-10-25-43(41)51)26-32(49)15-12-17-35-28-34(16-11-14-31(2)48)54-44(55-35)30-47-60(52,53)39-20-5-4-6-21-39/h4-10,20-25,31-38,44-51H,3,11-19,26-30H2,1-2H3/t31-,32?,33?,34?,35?,36?,37?,38?,44?,45?,46?/m0/s1.
What are the key properties of N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide?
N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 856.09 g/mol, XLogP of 7.67, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[6-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-4-hydroxypentyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 126735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).