6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one

C17H20N4O4S — CID 129336647

IUPAC6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)OC3)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C17H20N4O4S/c1-2-20-7-8-21(10-15(20)16-18-5-6-19-16)26(23,24)13-4-3-12-11-25-17(22)14(12)9-13/h3-6,9,15H,2,7-8,10-11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyQZOUYLKEHLTKHL-HNNXBMFYSA-N
MW376.44 g/mol
LogP1.15
Rot. Bonds4

About 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one

6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one (PubChem CID 129336647) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
PubChem CID129336647
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)OC3)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C17H20N4O4S/c1-2-20-7-8-21(10-15(20)16-18-5-6-19-16)26(23,24)13-4-3-12-11-25-17(22)14(12)9-13/h3-6,9,15H,2,7-8,10-11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyQZOUYLKEHLTKHL-HNNXBMFYSA-N
XLogP1.15
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one (CID 129336647) is 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one is CCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)OC3)C[C@H]1c1ncc[nH]1.
What is the InChIKey of 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The InChIKey is QZOUYLKEHLTKHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-2-20-7-8-21(10-15(20)16-18-5-6-19-16)26(23,24)13-4-3-12-11-25-17(22)14(12)9-13/h3-6,9,15H,2,7-8,10-11H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one has a molecular weight of 376.44 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 129336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).