[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate

C20H25NO5S2 — CID 100925784

IUPAC[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16-5-9-19(10-6-16)27(22,23)21-13-3-4-18(14-21)15-26-28(24,25)20-11-7-17(2)8-12-20/h5-12,18H,3-4,13-15H2,1-2H3/t18-/m0/s1
InChIKeyJBLNPGQTHHSZIA-SFHVURJKSA-N
MW423.56 g/mol
LogP3.11
Rot. Bonds6

About [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate

[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 100925784) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID100925784
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16-5-9-19(10-6-16)27(22,23)21-13-3-4-18(14-21)15-26-28(24,25)20-11-7-17(2)8-12-20/h5-12,18H,3-4,13-15H2,1-2H3/t18-/m0/s1
InChIKeyJBLNPGQTHHSZIA-SFHVURJKSA-N
XLogP3.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate (CID 100925784) is [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JBLNPGQTHHSZIA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-16-5-9-19(10-6-16)27(22,23)21-13-3-4-18(14-21)15-26-28(24,25)20-11-7-17(2)8-12-20/h5-12,18H,3-4,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 423.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 100925784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).