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

C34H37NO7S — CID 166449233

IUPACN-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2C(O)OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO7S/c1-25-17-19-29(20-18-25)43(37,38)35-31-33(41-23-28-15-9-4-10-16-28)32(40-22-27-13-7-3-8-14-27)30(42-34(31)36)24-39-21-26-11-5-2-6-12-26/h2-20,30-36H,21-24H2,1H3
InChIKeyYCSWHMSFMXPBKI-UHFFFAOYSA-N
MW603.74 g/mol
LogP4.75
Rot. Bonds13

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

N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 166449233) has the molecular formula C34H37NO7S and a molecular weight of 603.74 g/mol. Its IUPAC name is N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID166449233
Molecular FormulaC34H37NO7S
Molecular Weight603.74 g/mol
Exact Mass603.23
IUPAC NameN-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2C(O)OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO7S/c1-25-17-19-29(20-18-25)43(37,38)35-31-33(41-23-28-15-9-4-10-16-28)32(40-22-27-13-7-3-8-14-27)30(42-34(31)36)24-39-21-26-11-5-2-6-12-26/h2-20,30-36H,21-24H2,1H3
InChIKeyYCSWHMSFMXPBKI-UHFFFAOYSA-N
XLogP4.75
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.74
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 166449233) is N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2C(O)OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is YCSWHMSFMXPBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO7S/c1-25-17-19-29(20-18-25)43(37,38)35-31-33(41-23-28-15-9-4-10-16-28)32(40-22-27-13-7-3-8-14-27)30(42-34(31)36)24-39-21-26-11-5-2-6-12-26/h2-20,30-36H,21-24H2,1H3.
What are the key properties of N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 603.74 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166449233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).