[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

C21H27NO5S2 — CID 134926650

IUPAC[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CC(C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H27NO5S2/c1-16-5-9-19(10-6-16)28(23,24)22-14-21(4,13-18(22)3)15-27-29(25,26)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3
InChIKeyRNSBZMOLYRPAEC-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.50
Rot. Bonds6

About [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134926650) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID134926650
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)CC(C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H27NO5S2/c1-16-5-9-19(10-6-16)28(23,24)22-14-21(4,13-18(22)3)15-27-29(25,26)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3
InChIKeyRNSBZMOLYRPAEC-UHFFFAOYSA-N
XLogP3.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.50
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 [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate (CID 134926650) is [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)CC(C)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RNSBZMOLYRPAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-16-5-9-19(10-6-16)28(23,24)22-14-21(4,13-18(22)3)15-27-29(25,26)20-11-7-17(2)8-12-20/h5-12,18H,13-15H2,1-4H3.
What are the key properties of [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 437.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134926650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).