2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol

C13H19BrN2O3S — CID 166249305

IUPAC2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCNC(CCO)C1
InChIInChI=1S/C13H19BrN2O3S/c1-10-2-3-11(14)8-13(10)20(18,19)16-6-5-15-12(9-16)4-7-17/h2-3,8,12,15,17H,4-7,9H2,1H3
InChIKeyXGNJOIUSPIPJOB-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.10
Rot. Bonds4

About 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol

2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol (PubChem CID 166249305) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol
PubChem CID166249305
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCNC(CCO)C1
InChIInChI=1S/C13H19BrN2O3S/c1-10-2-3-11(14)8-13(10)20(18,19)16-6-5-15-12(9-16)4-7-17/h2-3,8,12,15,17H,4-7,9H2,1H3
InChIKeyXGNJOIUSPIPJOB-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650834
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
(4aS,7aS)-6-(5-bromo-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681242
2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433224
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
3-[1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469187
1-(5-bromo-2-methylphenyl)sulfonylimidazolidin-2-one
CID 61215707

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol (CID 166249305) is 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol is Cc1ccc(Br)cc1S(=O)(=O)N1CCNC(CCO)C1.
What is the InChIKey of 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol?
The InChIKey is XGNJOIUSPIPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-10-2-3-11(14)8-13(10)20(18,19)16-6-5-15-12(9-16)4-7-17/h2-3,8,12,15,17H,4-7,9H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol?
2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol has a molecular weight of 363.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol is sourced from PubChem (CID 166249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).