[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate

C28H33NO8S3 — CID 10919139

IUPAC[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC[C@@H](COS(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33NO8S3/c1-21-7-13-26(14-8-21)38(30,31)29-24(19-36-39(32,33)27-15-9-22(2)10-16-27)5-4-6-25(29)20-37-40(34,35)28-17-11-23(3)12-18-28/h7-18,24-25H,4-6,19-20H2,1-3H3/t24-,25+
InChIKeyCSTGOGFCUNLIJN-PLQXJYEYSA-N
MW607.77 g/mol
LogP4.33
Rot. Bonds10

About [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate

[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10919139) has the molecular formula C28H33NO8S3 and a molecular weight of 607.77 g/mol. Its IUPAC name is [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10919139
Molecular FormulaC28H33NO8S3
Molecular Weight607.77 g/mol
Exact Mass607.14
IUPAC Name[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC[C@@H](COS(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33NO8S3/c1-21-7-13-26(14-8-21)38(30,31)29-24(19-36-39(32,33)27-15-9-22(2)10-16-27)5-4-6-25(29)20-37-40(34,35)28-17-11-23(3)12-18-28/h7-18,24-25H,4-6,19-20H2,1-3H3/t24-,25+
InChIKeyCSTGOGFCUNLIJN-PLQXJYEYSA-N
XLogP4.33
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.77
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate
CID 57108020
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate (CID 10919139) is [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCC[C@@H](COS(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CSTGOGFCUNLIJN-PLQXJYEYSA-N. The full InChI is InChI=1S/C28H33NO8S3/c1-21-7-13-26(14-8-21)38(30,31)29-24(19-36-39(32,33)27-15-9-22(2)10-16-27)5-4-6-25(29)20-37-40(34,35)28-17-11-23(3)12-18-28/h7-18,24-25H,4-6,19-20H2,1-3H3/t24-,25+.
What are the key properties of [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 607.77 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10919139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).