4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one

C17H20N4O4S — CID 56975469

IUPAC4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CCN1
InChIInChI=1S/C17H20N4O4S/c22-15-11-21(9-8-18-15)26(24,25)12-14(10-13-4-2-1-3-5-13)16(23)17-19-6-7-20-17/h1-7,14H,8-12H2,(H,18,22)(H,19,20)/t14-/m1/s1
InChIKeyIDWNQVVCRNVCSM-CQSZACIVSA-N
MW376.44 g/mol
LogP0.21
Rot. Bonds7

About 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one

4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one (PubChem CID 56975469) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one
PubChem CID56975469
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CCN1
InChIInChI=1S/C17H20N4O4S/c22-15-11-21(9-8-18-15)26(24,25)12-14(10-13-4-2-1-3-5-13)16(23)17-19-6-7-20-17/h1-7,14H,8-12H2,(H,18,22)(H,19,20)/t14-/m1/s1
InChIKeyIDWNQVVCRNVCSM-CQSZACIVSA-N
XLogP0.21
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one (CID 56975469) is 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one is O=C1CN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CCN1.
What is the InChIKey of 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one?
The InChIKey is IDWNQVVCRNVCSM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-15-11-21(9-8-18-15)26(24,25)12-14(10-13-4-2-1-3-5-13)16(23)17-19-6-7-20-17/h1-7,14H,8-12H2,(H,18,22)(H,19,20)/t14-/m1/s1.
What are the key properties of 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one?
4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one has a molecular weight of 376.44 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-benzyl-3-(1H-imidazol-2-yl)-3-oxopropyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 56975469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).