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

C35H39NO7S — CID 166449028

IUPACN-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H39NO7S/c1-26-18-20-30(21-19-26)44(37,38)36-32-34(42-24-29-16-10-5-11-17-29)33(41-23-28-14-8-4-9-15-28)31(43-35(32)39-2)25-40-22-27-12-6-3-7-13-27/h3-21,31-36H,22-25H2,1-2H3
InChIKeyPBMCEDZMXSPTRY-UHFFFAOYSA-N
MW617.76 g/mol
LogP5.40
Rot. Bonds14

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

N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 166449028) has the molecular formula C35H39NO7S and a molecular weight of 617.76 g/mol. Its IUPAC name is N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID166449028
Molecular FormulaC35H39NO7S
Molecular Weight617.76 g/mol
Exact Mass617.24
IUPAC NameN-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H39NO7S/c1-26-18-20-30(21-19-26)44(37,38)36-32-34(42-24-29-16-10-5-11-17-29)33(41-23-28-14-8-4-9-15-28)31(43-35(32)39-2)25-40-22-27-12-6-3-7-13-27/h3-21,31-36H,22-25H2,1-2H3
InChIKeyPBMCEDZMXSPTRY-UHFFFAOYSA-N
XLogP5.40
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

6-Methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-amine;4-methylbenzenesulfonic acid
CID 248537
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridine
CID 76309849
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonyl-2-nonylaziridine
CID 76313562
N-[1-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-(dodecylamino)-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
CID 76317068
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonyl-2-tetradecylaziridine
CID 76317069
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 76317070
3-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 76317071
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-2-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 76324451
2-[[(2S,4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-1-(4-methylphenyl)sulfonyl-2-propylaziridine
CID 76335267
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 11490193
(3r,4r,5s,6r)-2,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2h-pyran-3-amine hydrochloride
CID 162737026
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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 166449028) is N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is PBMCEDZMXSPTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO7S/c1-26-18-20-30(21-19-26)44(37,38)36-32-34(42-24-29-16-10-5-11-17-29)33(41-23-28-14-8-4-9-15-28)31(43-35(32)39-2)25-40-22-27-12-6-3-7-13-27/h3-21,31-36H,22-25H2,1-2H3.
What are the key properties of N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 617.76 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166449028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).