3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol

C13H20N2O3S — CID 114538277

IUPAC3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
SMILESCC1CN(S(=O)(=O)c2cccc(O)c2)CC(C)N1C
InChIInChI=1S/C13H20N2O3S/c1-10-8-15(9-11(2)14(10)3)19(17,18)13-6-4-5-12(16)7-13/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyRBAUCTVKASJQCK-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.11
Rot. Bonds2

About 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol

3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol (PubChem CID 114538277) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol.

Molecular Properties

Compound Name3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
PubChem CID114538277
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
SMILESCC1CN(S(=O)(=O)c2cccc(O)c2)CC(C)N1C
InChIInChI=1S/C13H20N2O3S/c1-10-8-15(9-11(2)14(10)3)19(17,18)13-6-4-5-12(16)7-13/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyRBAUCTVKASJQCK-UHFFFAOYSA-N
XLogP1.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
1-(3-hydroxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106670534
methyl 1-(3-hydroxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylate
CID 81259237
1-(3-hydroxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258512
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
CID 107422451
[2-chloro-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenyl]methanol
CID 114551610
4-(3-hydroxyphenyl)sulfonylpiperazine-1-carboxylic acid
CID 18473250
4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
CID 114540950
3-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonylphenol
CID 81265123
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110662434
1-[3-(1-hydroxyethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 106672758

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol?
The IUPAC name of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol (CID 114538277) is 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol.
What is the SMILES notation for 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol?
The canonical SMILES for 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol is CC1CN(S(=O)(=O)c2cccc(O)c2)CC(C)N1C.
What is the InChIKey of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol?
The InChIKey is RBAUCTVKASJQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-8-15(9-11(2)14(10)3)19(17,18)13-6-4-5-12(16)7-13/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol?
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol has a molecular weight of 284.38 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol is sourced from PubChem (CID 114538277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).