[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate

C48H50N2O9S2 — CID 71518762

IUPAC[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
SMILESCc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C48H50N2O9S2/c1-36-23-27-42(28-24-36)60(52,53)49-31-44(50-61(54,55)43-29-25-37(2)26-30-43)46(57-33-39-17-9-4-10-18-39)47(58-34-40-19-11-5-12-20-40)45(35-56-32-38-15-7-3-8-16-38)59-48(51)41-21-13-6-14-22-41/h3-30,44-47,49-50H,31-35H2,1-2H3/t44-,45+,46+,47+/m0/s1
InChIKeyFMCMIOUQVWGALG-VXAVGFPTSA-N
MW863.07 g/mol
LogP7.54
Rot. Bonds22

About [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate

[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate (PubChem CID 71518762) has the molecular formula C48H50N2O9S2 and a molecular weight of 863.07 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
PubChem CID71518762
Molecular FormulaC48H50N2O9S2
Molecular Weight863.07 g/mol
Exact Mass862.30
IUPAC Name[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
SMILESCc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C48H50N2O9S2/c1-36-23-27-42(28-24-36)60(52,53)49-31-44(50-61(54,55)43-29-25-37(2)26-30-43)46(57-33-39-17-9-4-10-18-39)47(58-34-40-19-11-5-12-20-40)45(35-56-32-38-15-7-3-8-16-38)59-48(51)41-21-13-6-14-22-41/h3-30,44-47,49-50H,31-35H2,1-2H3/t44-,45+,46+,47+/m0/s1
InChIKeyFMCMIOUQVWGALG-VXAVGFPTSA-N
XLogP7.54
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.07
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4R,5S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391047
[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391042
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
CID 10531478

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate (CID 71518762) is [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate is Cc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
The InChIKey is FMCMIOUQVWGALG-VXAVGFPTSA-N. The full InChI is InChI=1S/C48H50N2O9S2/c1-36-23-27-42(28-24-36)60(52,53)49-31-44(50-61(54,55)43-29-25-37(2)26-30-43)46(57-33-39-17-9-4-10-18-39)47(58-34-40-19-11-5-12-20-40)45(35-56-32-38-15-7-3-8-16-38)59-48(51)41-21-13-6-14-22-41/h3-30,44-47,49-50H,31-35H2,1-2H3/t44-,45+,46+,47+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate?
[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate has a molecular weight of 863.07 g/mol, XLogP of 7.54, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate is sourced from PubChem (CID 71518762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).