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

C34H37NO6S — CID 165180131

IUPACN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(36,37)35-31-24-39-32(25-38-21-27-11-5-2-6-12-27)34(41-23-29-15-9-4-10-16-29)33(31)40-22-28-13-7-3-8-14-28/h2-20,31-35H,21-25H2,1H3/t31-,32+,33+,34-/m0/s1
InChIKeyBPTRXCCMTQDXKS-YLWZKEKXSA-N
MW587.74 g/mol
LogP5.43
Rot. Bonds13

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

N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 165180131) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID165180131
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(36,37)35-31-24-39-32(25-38-21-27-11-5-2-6-12-27)34(41-23-29-15-9-4-10-16-29)33(31)40-22-28-13-7-3-8-14-28/h2-20,31-35H,21-25H2,1H3/t31-,32+,33+,34-/m0/s1
InChIKeyBPTRXCCMTQDXKS-YLWZKEKXSA-N
XLogP5.43
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 ≤ 55.43
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-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 165180131) is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(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-methylbenzenesulfonamide?
The InChIKey is BPTRXCCMTQDXKS-YLWZKEKXSA-N. The full InChI is InChI=1S/C34H37NO6S/c1-26-17-19-30(20-18-26)42(36,37)35-31-24-39-32(25-38-21-27-11-5-2-6-12-27)34(41-23-29-15-9-4-10-16-29)33(31)40-22-28-13-7-3-8-14-28/h2-20,31-35H,21-25H2,1H3/t31-,32+,33+,34-/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 587.74 g/mol, XLogP of 5.43, 13 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-methylbenzenesulfonamide is sourced from PubChem (CID 165180131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).