N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide

C35H39NO6S — CID 175827970

IUPACN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H39NO6S/c1-2-27-18-20-31(21-19-27)43(37,38)36-32-25-40-33(26-39-22-28-12-6-3-7-13-28)35(42-24-30-16-10-5-11-17-30)34(32)41-23-29-14-8-4-9-15-29/h3-21,32-36H,2,22-26H2,1H3/t32-,33+,34+,35-/m0/s1
InChIKeyLVGVZJPGZWNIDT-FLLNZLDLSA-N
MW601.77 g/mol
LogP5.68
Rot. Bonds14

About N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide

N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide (PubChem CID 175827970) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide
PubChem CID175827970
Molecular FormulaC35H39NO6S
Molecular Weight601.77 g/mol
Exact Mass601.25
IUPAC NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H39NO6S/c1-2-27-18-20-31(21-19-27)43(37,38)36-32-25-40-33(26-39-22-28-12-6-3-7-13-28)35(42-24-30-16-10-5-11-17-30)34(32)41-23-29-14-8-4-9-15-29/h3-21,32-36H,2,22-26H2,1H3/t32-,33+,34+,35-/m0/s1
InChIKeyLVGVZJPGZWNIDT-FLLNZLDLSA-N
XLogP5.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-amine;4-methylbenzenesulfonic acid
CID 248537
N-[[(2R,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide
CID 86297864
N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide
CID 86298071
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-phenylmethanesulfonamide
CID 11307806
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanesulfonamide
CID 11421131
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 11490193
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
CID 14607305
N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 165180207
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 166975304
N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 176735055
N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
CID 14607304
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide
CID 14607318

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide (CID 175827970) is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide?
The InChIKey is LVGVZJPGZWNIDT-FLLNZLDLSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-2-27-18-20-31(21-19-27)43(37,38)36-32-25-40-33(26-39-22-28-12-6-3-7-13-28)35(42-24-30-16-10-5-11-17-30)34(32)41-23-29-14-8-4-9-15-29/h3-21,32-36H,2,22-26H2,1H3/t32-,33+,34+,35-/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide?
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide has a molecular weight of 601.77 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 175827970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).