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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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).