(5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one

C18H25N3O3S — CID 67792719

IUPAC(5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
SMILESCN1CCN(C[C@@H]2CCC(=O)N2S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H25N3O3S/c1-19-10-12-20(13-11-19)15-17-7-8-18(22)21(17)25(23,24)14-9-16-5-3-2-4-6-16/h2-6,9,14,17H,7-8,10-13,15H2,1H3/b14-9+/t17-/m0/s1
InChIKeyISGLCCFASVGWGL-ZGUWOUCSSA-N
MW363.48 g/mol
LogP1.23
Rot. Bonds5

About (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one

(5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one (PubChem CID 67792719) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
PubChem CID67792719
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
SMILESCN1CCN(C[C@@H]2CCC(=O)N2S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H25N3O3S/c1-19-10-12-20(13-11-19)15-17-7-8-18(22)21(17)25(23,24)14-9-16-5-3-2-4-6-16/h2-6,9,14,17H,7-8,10-13,15H2,1H3/b14-9+/t17-/m0/s1
InChIKeyISGLCCFASVGWGL-ZGUWOUCSSA-N
XLogP1.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one (CID 67792719) is (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one is CN1CCN(C[C@@H]2CCC(=O)N2S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
The InChIKey is ISGLCCFASVGWGL-ZGUWOUCSSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-19-10-12-20(13-11-19)15-17-7-8-18(22)21(17)25(23,24)14-9-16-5-3-2-4-6-16/h2-6,9,14,17H,7-8,10-13,15H2,1H3/b14-9+/t17-/m0/s1.
What are the key properties of (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
(5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one has a molecular weight of 363.48 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one is sourced from PubChem (CID 67792719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).