N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide

C28H33NO7S — CID 166449023

IUPACN-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33NO7S/c1-20-13-15-23(16-14-20)37(31,32)29-25-27(35-19-22-11-7-4-8-12-22)26(24(17-30)36-28(25)33-2)34-18-21-9-5-3-6-10-21/h3-16,24-30H,17-19H2,1-2H3
InChIKeyHUGISIMGWBJGJO-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.18
Rot. Bonds11

About N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide

N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 166449023) has the molecular formula C28H33NO7S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID166449023
Molecular FormulaC28H33NO7S
Molecular Weight527.64 g/mol
Exact Mass527.20
IUPAC NameN-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33NO7S/c1-20-13-15-23(16-14-20)37(31,32)29-25-27(35-19-22-11-7-4-8-12-22)26(24(17-30)36-28(25)33-2)34-18-21-9-5-3-6-10-21/h3-16,24-30H,17-19H2,1-2H3
InChIKeyHUGISIMGWBJGJO-UHFFFAOYSA-N
XLogP3.18
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-methylbenzenesulfonamide
CID 44579524
6-Methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-amine;4-methylbenzenesulfonic acid
CID 248537
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-phenylbenzenesulfonamide
CID 44579575
(2S,4aR,6R,7R,8R,8aS)-6-[[3-heptyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 76324450
MesNH(-2d)Glc3SH(b)-O-Bn
CID 145989350
4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
CID 72836882
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide
CID 165180168
N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide
CID 11328016
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide
CID 14607318
benzyl 2-acetamido-2-deoxy-6-O-p-toluenesulfonyl-beta-d-glucopyranoside
CID 129800814
N-[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-methylbenzenesulfonamide
CID 134835616
N-[(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-(phenylmethoxymethyl)-6-[[(3S,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-4-yl]oxy-6-(phenylmethoxymethyl)-4-triethylsilyloxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]benzenesulfonamide
CID 134837377

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide (CID 166449023) is N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide is COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is HUGISIMGWBJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7S/c1-20-13-15-23(16-14-20)37(31,32)29-25-27(35-19-22-11-7-4-8-12-22)26(24(17-30)36-28(25)33-2)34-18-21-9-5-3-6-10-21/h3-16,24-30H,17-19H2,1-2H3.
What are the key properties of N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 527.64 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166449023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).