[(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol

C19H31NO3S — CID 99792176

IUPAC[(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCN2CCCC[C@@]2(C)CO)cc1
InChIInChI=1S/C19H31NO3S/c1-18(2,3)16-7-9-17(10-8-16)24(22,23)14-13-20-12-6-5-11-19(20,4)15-21/h7-10,21H,5-6,11-15H2,1-4H3/t19-/m0/s1
InChIKeyWDNMCHCSBYJXDY-IBGZPJMESA-N
MW353.53 g/mol
LogP2.99
Rot. Bonds5

About [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol

[(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol (PubChem CID 99792176) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol
PubChem CID99792176
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Name[(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCN2CCCC[C@@]2(C)CO)cc1
InChIInChI=1S/C19H31NO3S/c1-18(2,3)16-7-9-17(10-8-16)24(22,23)14-13-20-12-6-5-11-19(20,4)15-21/h7-10,21H,5-6,11-15H2,1-4H3/t19-/m0/s1
InChIKeyWDNMCHCSBYJXDY-IBGZPJMESA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(4-tert-butylphenyl)sulfonylethyl]piperidin-4-yl]methanol
CID 111564963
N'-[2-(4-tert-butylphenyl)sulfonylethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111758742
N'-[2-(4-tert-butylphenyl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111806625
3-(4-tert-butylphenyl)sulfonyl-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
CID 110631615
3-(4-tert-butylphenyl)sulfonyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 110413051
1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene
CID 65009670
[(2S)-1-[2-(2-fluorophenoxy)ethyl]-2-methylpiperidin-2-yl]methanol
CID 99792178
1,2-dimethyl-2-[(4-methylsulfonylphenyl)methyl]piperidine
CID 123597268
[2-methyl-1-(2-methylpropyl)piperidin-2-yl]methanol
CID 127000302
1-[(2R)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-2-ol
CID 169131307
N-[(4-tert-butylphenyl)methyl]-1,2-dimethylpiperidine-2-carboxamide
CID 46948570
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol (CID 99792176) is [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol is CC(C)(C)c1ccc(S(=O)(=O)CCN2CCCC[C@@]2(C)CO)cc1.
What is the InChIKey of [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol?
The InChIKey is WDNMCHCSBYJXDY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31NO3S/c1-18(2,3)16-7-9-17(10-8-16)24(22,23)14-13-20-12-6-5-11-19(20,4)15-21/h7-10,21H,5-6,11-15H2,1-4H3/t19-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol?
[(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol has a molecular weight of 353.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpiperidin-2-yl]methanol is sourced from PubChem (CID 99792176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).