2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

C19H22N2O6S2 — CID 53383801

IUPAC2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O6S2/c1-28(24,25)16-7-9-17(10-8-16)29(26,27)21-13-11-20(12-14-21)19(23)18(22)15-5-3-2-4-6-15/h2-10,18,22H,11-14H2,1H3
InChIKeyLEYWWVULNSQJBU-UHFFFAOYSA-N
MW438.53 g/mol
LogP0.66
Rot. Bonds5

About 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (PubChem CID 53383801) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
PubChem CID53383801
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O6S2/c1-28(24,25)16-7-9-17(10-8-16)29(26,27)21-13-11-20(12-14-21)19(23)18(22)15-5-3-2-4-6-15/h2-10,18,22H,11-14H2,1H3
InChIKeyLEYWWVULNSQJBU-UHFFFAOYSA-N
XLogP0.66
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383798
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 53383799
2-Hydroxy-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 53383802
N-[1-(3-[3,4-d1-fluorophenyl]-3-hydroxypropyl)-piperidin-4-yl]-N-ethyl-4-methanesulphonylphenylacetamide
CID 18442933
(2S)-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447150
(2R)-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447351
N-ethyl-N-[1-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 60097794
2-Hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 72301640
1-[(3S,4S)-3-hydroxy-4-phenylpiperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 16674830
N-[1-(3-phenyl-3-hydroxypropyl)-4-piperidinyl]-N-ethyl4-methanesulfonylphenylacetamide
CID 18442943
N-ethyl-N-[1-[(3S)-3-hydroxy-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 58822448
N-[1-(3-phenyl-3-hydroxypropyl)-piperidinyl]-N-ethyl-4-methanesulfonylphenylacetamide
CID 69462239

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (CID 53383801) is 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C(O)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is LEYWWVULNSQJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-28(24,25)16-7-9-17(10-8-16)29(26,27)21-13-11-20(12-14-21)19(23)18(22)15-5-3-2-4-6-15/h2-10,18,22H,11-14H2,1H3.
What are the key properties of 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 438.53 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 53383801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).