N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide

C36H39ClN2O6S — CID 134834776

IUPACN'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide
SMILESC/C(=N/C1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1Cl)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39ClN2O6S/c1-26-18-20-31(21-19-26)46(40,41)39-27(2)38-36-33(37)35(44-24-30-16-10-5-11-17-30)34(43-23-29-14-8-4-9-15-29)32(45-36)25-42-22-28-12-6-3-7-13-28/h3-21,32-36H,22-25H2,1-2H3,(H,38,39)/t32-,33-,34-,35-,36?/m0/s1
InChIKeyDJIWWIDATSXKSY-KXMLRWMJSA-N
MW663.24 g/mol
LogP6.41
Rot. Bonds13

About N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide

N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide (PubChem CID 134834776) has the molecular formula C36H39ClN2O6S and a molecular weight of 663.24 g/mol. Its IUPAC name is N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide.

Molecular Properties

Compound NameN'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide
PubChem CID134834776
Molecular FormulaC36H39ClN2O6S
Molecular Weight663.24 g/mol
Exact Mass662.22
IUPAC NameN'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide
SMILESC/C(=N/C1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1Cl)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H39ClN2O6S/c1-26-18-20-31(21-19-26)46(40,41)39-27(2)38-36-33(37)35(44-24-30-16-10-5-11-17-30)34(43-23-29-14-8-4-9-15-29)32(45-36)25-42-22-28-12-6-3-7-13-28/h3-21,32-36H,22-25H2,1-2H3,(H,38,39)/t32-,33-,34-,35-,36?/m0/s1
InChIKeyDJIWWIDATSXKSY-KXMLRWMJSA-N
XLogP6.41
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.24
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide?
The IUPAC name of N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide (CID 134834776) is N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide.
What is the SMILES notation for N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide?
The canonical SMILES for N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide is C/C(=N/C1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1Cl)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide?
The InChIKey is DJIWWIDATSXKSY-KXMLRWMJSA-N. The full InChI is InChI=1S/C36H39ClN2O6S/c1-26-18-20-31(21-19-26)46(40,41)39-27(2)38-36-33(37)35(44-24-30-16-10-5-11-17-30)34(43-23-29-14-8-4-9-15-29)32(45-36)25-42-22-28-12-6-3-7-13-28/h3-21,32-36H,22-25H2,1-2H3,(H,38,39)/t32-,33-,34-,35-,36?/m0/s1.
What are the key properties of N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide?
N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide has a molecular weight of 663.24 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R,5S,6S)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-(4-methylphenyl)sulfonylethanimidamide is sourced from PubChem (CID 134834776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).