N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide

C36H41NO6S — CID 102217223

IUPACN-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C(C)C)[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H41NO6S/c1-27(2)37(44(38,39)32-21-19-28(3)20-22-32)36-35(42-25-31-17-11-6-12-18-31)34(41-24-30-15-9-5-10-16-30)33(43-36)26-40-23-29-13-7-4-8-14-29/h4-22,27,33-36H,23-26H2,1-3H3/t33-,34-,35-,36+/m1/s1
InChIKeyVYMZFGHWCGNZIB-ACYSOYCRSA-N
MW615.79 g/mol
LogP6.51
Rot. Bonds14

About N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide

N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 102217223) has the molecular formula C36H41NO6S and a molecular weight of 615.79 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID102217223
Molecular FormulaC36H41NO6S
Molecular Weight615.79 g/mol
Exact Mass615.27
IUPAC NameN-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C(C)C)[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H41NO6S/c1-27(2)37(44(38,39)32-21-19-28(3)20-22-32)36-35(42-25-31-17-11-6-12-18-31)34(41-24-30-15-9-5-10-16-30)33(43-36)26-40-23-29-13-7-4-8-14-29/h4-22,27,33-36H,23-26H2,1-3H3/t33-,34-,35-,36+/m1/s1
InChIKeyVYMZFGHWCGNZIB-ACYSOYCRSA-N
XLogP6.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide (CID 102217223) is N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C(C)C)[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VYMZFGHWCGNZIB-ACYSOYCRSA-N. The full InChI is InChI=1S/C36H41NO6S/c1-27(2)37(44(38,39)32-21-19-28(3)20-22-32)36-35(42-25-31-17-11-6-12-18-31)34(41-24-30-15-9-5-10-16-30)33(43-36)26-40-23-29-13-7-4-8-14-29/h4-22,27,33-36H,23-26H2,1-3H3/t33-,34-,35-,36+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide?
N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 615.79 g/mol, XLogP of 6.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 102217223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).