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

C34H37NO6S — CID 11490193

IUPACN-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1
InChIInChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(36,37)35-33-21-31(39-23-28-13-7-3-8-14-28)34(40-24-29-15-9-4-10-16-29)32(41-33)25-38-22-27-11-5-2-6-12-27/h2-20,31-35H,21-25H2,1H3/t31-,32-,33-,34-/m1/s1
InChIKeyRGRJRZCURFXPLH-YFRBGRBWSA-N
MW587.74 g/mol
LogP5.78
Rot. Bonds13

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

N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11490193) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
PubChem CID11490193
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC NameN-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1
InChIInChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(36,37)35-33-21-31(39-23-28-13-7-3-8-14-28)34(40-24-29-15-9-4-10-16-29)32(41-33)25-38-22-27-11-5-2-6-12-27/h2-20,31-35H,21-25H2,1H3/t31-,32-,33-,34-/m1/s1
InChIKeyRGRJRZCURFXPLH-YFRBGRBWSA-N
XLogP5.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide (CID 11490193) is N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)cc1.
What is the InChIKey of N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RGRJRZCURFXPLH-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(36,37)35-33-21-31(39-23-28-13-7-3-8-14-28)34(40-24-29-15-9-4-10-16-29)32(41-33)25-38-22-27-11-5-2-6-12-27/h2-20,31-35H,21-25H2,1H3/t31-,32-,33-,34-/m1/s1.
What are the key properties of N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 587.74 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11490193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).