methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate

C25H23NO5S — CID 102052907

IUPACmethyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1CC#Cc1ccccc1C#CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H23NO5S/c1-19-11-13-22(14-12-19)32(29,30)18-6-10-21-8-4-3-7-20(21)9-5-17-26-23(25(28)31-2)15-16-24(26)27/h3-4,7-8,11-14,23H,15-18H2,1-2H3/t23-/m0/s1
InChIKeyHPHNGXIZSOSCNI-QHCPKHFHSA-N
MW449.53 g/mol
LogP2.34
Rot. Bonds4

About methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 102052907) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID102052907
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Namemethyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1CC#Cc1ccccc1C#CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H23NO5S/c1-19-11-13-22(14-12-19)32(29,30)18-6-10-21-8-4-3-7-20(21)9-5-17-26-23(25(28)31-2)15-16-24(26)27/h3-4,7-8,11-14,23H,15-18H2,1-2H3/t23-/m0/s1
InChIKeyHPHNGXIZSOSCNI-QHCPKHFHSA-N
XLogP2.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate (CID 102052907) is methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1CC#Cc1ccccc1C#CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is HPHNGXIZSOSCNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-19-11-13-22(14-12-19)32(29,30)18-6-10-21-8-4-3-7-20(21)9-5-17-26-23(25(28)31-2)15-16-24(26)27/h3-4,7-8,11-14,23H,15-18H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 102052907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).