(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one

C18H24N4O4S — CID 57034287

IUPAC(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one
SMILESC[N+]1([O-])CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C18H24N4O4S/c1-22(24)11-9-21(10-12-22)27(25,26)14-16(13-15-5-3-2-4-6-15)17(23)18-19-7-8-20-18/h2-8,16H,9-14H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyGWIPXBXUZUTUGJ-MRXNPFEDSA-N
MW392.48 g/mol
LogP1.04
Rot. Bonds7

About (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one

(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one (PubChem CID 57034287) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one
PubChem CID57034287
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one
SMILESC[N+]1([O-])CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C18H24N4O4S/c1-22(24)11-9-21(10-12-22)27(25,26)14-16(13-15-5-3-2-4-6-15)17(23)18-19-7-8-20-18/h2-8,16H,9-14H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyGWIPXBXUZUTUGJ-MRXNPFEDSA-N
XLogP1.04
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one?
The IUPAC name of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one (CID 57034287) is (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one.
What is the SMILES notation for (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one?
The canonical SMILES for (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one is C[N+]1([O-])CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)c2ncc[nH]2)CC1.
What is the InChIKey of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one?
The InChIKey is GWIPXBXUZUTUGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-22(24)11-9-21(10-12-22)27(25,26)14-16(13-15-5-3-2-4-6-15)17(23)18-19-7-8-20-18/h2-8,16H,9-14H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one?
(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one has a molecular weight of 392.48 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)sulfonylpropan-1-one is sourced from PubChem (CID 57034287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).