2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol

C16H24N2O4S — CID 139013798

IUPAC2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc3c2OCC3)C[C@H](C)N1CCO
InChIInChI=1S/C16H24N2O4S/c1-12-10-17(11-13(2)18(12)7-8-19)23(20,21)15-5-3-4-14-6-9-22-16(14)15/h3-5,12-13,19H,6-11H2,1-2H3/t12-,13+
InChIKeyZIVWJCRSYPJDOL-BETUJISGSA-N
MW340.45 g/mol
LogP0.70
Rot. Bonds4

About 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol

2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol (PubChem CID 139013798) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol
PubChem CID139013798
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc3c2OCC3)C[C@H](C)N1CCO
InChIInChI=1S/C16H24N2O4S/c1-12-10-17(11-13(2)18(12)7-8-19)23(20,21)15-5-3-4-14-6-9-22-16(14)15/h3-5,12-13,19H,6-11H2,1-2H3/t12-,13+
InChIKeyZIVWJCRSYPJDOL-BETUJISGSA-N
XLogP0.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol with MolForge

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Related Compounds

4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)morpholine-2-carboxylic acid
CID 136548425
1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
CID 122101452
1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 139013799
[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
CID 129004172
2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methylpiperazin-1-yl]ethanol
CID 128589855
4-[1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidin-3-yl]pyridine
CID 126841087
2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol
CID 146130516
N-[[(4S)-1-methyl-2-oxopiperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 125421289
1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]
CID 128851107
2,6-dimethyl-4-(2-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine
CID 110658390
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 69146191
3,4-dihydro-2H-chromene-8-sulfonic acid;hydrochloride
CID 174945642

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol (CID 139013798) is 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol is C[C@@H]1CN(S(=O)(=O)c2cccc3c2OCC3)C[C@H](C)N1CCO.
What is the InChIKey of 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol?
The InChIKey is ZIVWJCRSYPJDOL-BETUJISGSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12-10-17(11-13(2)18(12)7-8-19)23(20,21)15-5-3-4-14-6-9-22-16(14)15/h3-5,12-13,19H,6-11H2,1-2H3/t12-,13+.
What are the key properties of 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol?
2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol has a molecular weight of 340.45 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-4-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)-2,6-dimethylpiperazin-1-yl]ethanol is sourced from PubChem (CID 139013798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).