[(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol

C35H39NO6S — CID 11093238

IUPAC[(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@]2(C)CO)cc1
InChIInChI=1S/C35H39NO6S/c1-27-18-20-31(21-19-27)43(38,39)36-22-32(40-23-28-12-6-3-7-13-28)33(41-24-29-14-8-4-9-15-29)34(35(36,2)26-37)42-25-30-16-10-5-11-17-30/h3-21,32-34,37H,22-26H2,1-2H3/t32-,33+,34+,35-/m1/s1
InChIKeyHSCQJVURKHDRDE-HDBFZYDSSA-N
MW601.77 g/mol
LogP5.51
Rot. Bonds12

About [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol

[(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol (PubChem CID 11093238) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
PubChem CID11093238
Molecular FormulaC35H39NO6S
Molecular Weight601.77 g/mol
Exact Mass601.25
IUPAC Name[(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@]2(C)CO)cc1
InChIInChI=1S/C35H39NO6S/c1-27-18-20-31(21-19-27)43(38,39)36-22-32(40-23-28-12-6-3-7-13-28)33(41-24-29-14-8-4-9-15-29)34(35(36,2)26-37)42-25-30-16-10-5-11-17-30/h3-21,32-34,37H,22-26H2,1-2H3/t32-,33+,34+,35-/m1/s1
InChIKeyHSCQJVURKHDRDE-HDBFZYDSSA-N
XLogP5.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol (CID 11093238) is [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@]2(C)CO)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
The InChIKey is HSCQJVURKHDRDE-HDBFZYDSSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-27-18-20-31(21-19-27)43(38,39)36-22-32(40-23-28-12-6-3-7-13-28)33(41-24-29-14-8-4-9-15-29)34(35(36,2)26-37)42-25-30-16-10-5-11-17-30/h3-21,32-34,37H,22-26H2,1-2H3/t32-,33+,34+,35-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol?
[(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol has a molecular weight of 601.77 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol is sourced from PubChem (CID 11093238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).