dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate

C27H27NO6S — CID 71294604

IUPACdibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)C2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO6S/c1-20-12-14-23(15-13-20)35(31,32)24-16-25(26(29)33-18-21-8-4-2-5-9-21)28(17-24)27(30)34-19-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3/t24?,25-/m0/s1
InChIKeyQKYCJVQXPFXSJI-BBMPLOMVSA-N
MW493.58 g/mol
LogP4.29
Rot. Bonds7

About dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate

dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate (PubChem CID 71294604) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
PubChem CID71294604
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Namedibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)C2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO6S/c1-20-12-14-23(15-13-20)35(31,32)24-16-25(26(29)33-18-21-8-4-2-5-9-21)28(17-24)27(30)34-19-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3/t24?,25-/m0/s1
InChIKeyQKYCJVQXPFXSJI-BBMPLOMVSA-N
XLogP4.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate (CID 71294604) is dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate is Cc1ccc(S(=O)(=O)C2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
The InChIKey is QKYCJVQXPFXSJI-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-20-12-14-23(15-13-20)35(31,32)24-16-25(26(29)33-18-21-8-4-2-5-9-21)28(17-24)27(30)34-19-22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3/t24?,25-/m0/s1.
What are the key properties of dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate?
dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate has a molecular weight of 493.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71294604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).