1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one

C16H24N2O4S — CID 138023492

IUPAC1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)C(C)c2cccc(O)c2)[C@H](C)C1
InChIInChI=1S/C16H24N2O4S/c1-4-23(21,22)17-8-9-18(12(2)11-17)16(20)13(3)14-6-5-7-15(19)10-14/h5-7,10,12-13,19H,4,8-9,11H2,1-3H3/t12-,13?/m1/s1
InChIKeyDNTFVDYAUQYCMK-PZORYLMUSA-N
MW340.45 g/mol
LogP1.38
Rot. Bonds4

About 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one

1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one (PubChem CID 138023492) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one
PubChem CID138023492
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)C(C)c2cccc(O)c2)[C@H](C)C1
InChIInChI=1S/C16H24N2O4S/c1-4-23(21,22)17-8-9-18(12(2)11-17)16(20)13(3)14-6-5-7-15(19)10-14/h5-7,10,12-13,19H,4,8-9,11H2,1-3H3/t12-,13?/m1/s1
InChIKeyDNTFVDYAUQYCMK-PZORYLMUSA-N
XLogP1.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
1-[2-(3-hydroxyphenyl)propanoyl]piperidin-2-one
CID 23036974
1-(4-amino-2-methylpiperidin-1-yl)-2-phenylpropan-1-one
CID 114028861
4-[(3-chlorophenyl)sulfamoyl]-2-methylpiperazine-1-carboxylic acid
CID 126508192
2-(3-chlorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119473180
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
CID 114538277
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
3-[(1R)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol
CID 98792461
3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol
CID 97045250
1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-phenylpropan-1-one
CID 146518635

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one (CID 138023492) is 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one is CCS(=O)(=O)N1CCN(C(=O)C(C)c2cccc(O)c2)[C@H](C)C1.
What is the InChIKey of 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one?
The InChIKey is DNTFVDYAUQYCMK-PZORYLMUSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-4-23(21,22)17-8-9-18(12(2)11-17)16(20)13(3)14-6-5-7-15(19)10-14/h5-7,10,12-13,19H,4,8-9,11H2,1-3H3/t12-,13?/m1/s1.
What are the key properties of 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one?
1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one has a molecular weight of 340.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]-2-(3-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 138023492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).