(3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C20H32N2O4S — CID 112838802

IUPAC(3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32N2O4S/c1-19(2,3)14-12-15(17(23)16(13-14)20(4,5)6)18(24)21-8-10-22(11-9-21)27(7,25)26/h12-13,23H,8-11H2,1-7H3
InChIKeyXODOTWFADVKGIG-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.70
Rot. Bonds2

About (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 112838802) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID112838802
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name(3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32N2O4S/c1-19(2,3)14-12-15(17(23)16(13-14)20(4,5)6)18(24)21-8-10-22(11-9-21)27(7,25)26/h12-13,23H,8-11H2,1-7H3
InChIKeyXODOTWFADVKGIG-UHFFFAOYSA-N
XLogP2.70
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804515
[1-(3,5-ditert-butyl-2-hydroxybenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 112815373
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
(5-chloro-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122991
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
(3-hydroxy-4-pyridinyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 80706680
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
[6-methyl-4-(methylamino)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 81237800

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 112838802) is (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XODOTWFADVKGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-19(2,3)14-12-15(17(23)16(13-14)20(4,5)6)18(24)21-8-10-22(11-9-21)27(7,25)26/h12-13,23H,8-11H2,1-7H3.
What are the key properties of (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 396.55 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-hydroxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 112838802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).