N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide

C33H36N2O8S — CID 25207924

IUPACN-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C33H36N2O8S/c36-31(25-41-22-26-10-4-1-5-11-26)33(43-24-28-14-8-3-9-15-28)32(42-23-27-12-6-2-7-13-27)20-21-34-44(39,40)30-18-16-29(17-19-30)35(37)38/h1-19,31-34,36H,20-25H2/t31-,32-,33+/m1/s1
InChIKeyUYTNTNFFWAGFNC-SLGZMBILSA-N
MW620.72 g/mol
LogP5.01
Rot. Bonds18

About N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide

N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide (PubChem CID 25207924) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide
PubChem CID25207924
Molecular FormulaC33H36N2O8S
Molecular Weight620.72 g/mol
Exact Mass620.22
IUPAC NameN-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C33H36N2O8S/c36-31(25-41-22-26-10-4-1-5-11-26)33(43-24-28-14-8-3-9-15-28)32(42-23-27-12-6-2-7-13-27)20-21-34-44(39,40)30-18-16-29(17-19-30)35(37)38/h1-19,31-34,36H,20-25H2/t31-,32-,33+/m1/s1
InChIKeyUYTNTNFFWAGFNC-SLGZMBILSA-N
XLogP5.01
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate
CID 132559185
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(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
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
3-[(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 17192905
[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
CID 101470836

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide (CID 25207924) is N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cc1.
What is the InChIKey of N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide?
The InChIKey is UYTNTNFFWAGFNC-SLGZMBILSA-N. The full InChI is InChI=1S/C33H36N2O8S/c36-31(25-41-22-26-10-4-1-5-11-26)33(43-24-28-14-8-3-9-15-28)32(42-23-27-12-6-2-7-13-27)20-21-34-44(39,40)30-18-16-29(17-19-30)35(37)38/h1-19,31-34,36H,20-25H2/t31-,32-,33+/m1/s1.
What are the key properties of N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide?
N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide has a molecular weight of 620.72 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 25207924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).