[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C19H23NO5S2 — CID 10905672

IUPAC[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NO5S2/c1-15-5-9-18(10-6-15)26(21,22)20-13-3-4-17(20)14-25-27(23,24)19-11-7-16(2)8-12-19/h5-12,17H,3-4,13-14H2,1-2H3/t17-/m0/s1
InChIKeyCYSVPTYFLWVTRA-KRWDZBQOSA-N
MW409.53 g/mol
LogP2.86
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10905672) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10905672
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H23NO5S2/c1-15-5-9-18(10-6-15)26(21,22)20-13-3-4-17(20)14-25-27(23,24)19-11-7-16(2)8-12-19/h5-12,17H,3-4,13-14H2,1-2H3/t17-/m0/s1
InChIKeyCYSVPTYFLWVTRA-KRWDZBQOSA-N
XLogP2.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.86
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 [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 10905672) is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CYSVPTYFLWVTRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-15-5-9-18(10-6-15)26(21,22)20-13-3-4-17(20)14-25-27(23,24)19-11-7-16(2)8-12-19/h5-12,17H,3-4,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 409.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10905672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).