2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol

C17H28N2O3S — CID 110897310

IUPAC2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCC(C)CN1CCN(CC(O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H28N2O3S/c1-14(2)12-18-8-10-19(11-9-18)13-17(20)15-4-6-16(7-5-15)23(3,21)22/h4-7,14,17,20H,8-13H2,1-3H3
InChIKeyRSFIJXMWVZMFOS-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.40
Rot. Bonds6

About 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol

2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 110897310) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID110897310
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCC(C)CN1CCN(CC(O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H28N2O3S/c1-14(2)12-18-8-10-19(11-9-18)13-17(20)15-4-6-16(7-5-15)23(3,21)22/h4-7,14,17,20H,8-13H2,1-3H3
InChIKeyRSFIJXMWVZMFOS-UHFFFAOYSA-N
XLogP1.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol
CID 20840402
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-methylsulfonylphenyl)ethanol
CID 111488287
1-(4-methylsulfonylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82265087
(2S)-1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610546
4-(2,2-difluoroethyl)-N-[1-(4-methylsulfonylphenyl)ethyl]piperazine-1-carboxamide
CID 49122258
(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol
CID 94178969
(1S)-1-(4-methylsulfonylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]ethanol
CID 125145320
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol (CID 110897310) is 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol is CC(C)CN1CCN(CC(O)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is RSFIJXMWVZMFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-14(2)12-18-8-10-19(11-9-18)13-17(20)15-4-6-16(7-5-15)23(3,21)22/h4-7,14,17,20H,8-13H2,1-3H3.
What are the key properties of 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 340.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 110897310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).