2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol

C14H21BrN2O3S — CID 107211984

IUPAC2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCCC(CCO)C1
InChIInChI=1S/C14H21BrN2O3S/c1-10-7-12(15)13(16)8-14(10)21(19,20)17-5-2-3-11(9-17)4-6-18/h7-8,11,18H,2-6,9,16H2,1H3
InChIKeyXWODBDRFHWFZNQ-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.12
Rot. Bonds4

About 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol

2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol (PubChem CID 107211984) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
PubChem CID107211984
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCCC(CCO)C1
InChIInChI=1S/C14H21BrN2O3S/c1-10-7-12(15)13(16)8-14(10)21(19,20)17-5-2-3-11(9-17)4-6-18/h7-8,11,18H,2-6,9,16H2,1H3
InChIKeyXWODBDRFHWFZNQ-UHFFFAOYSA-N
XLogP2.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 114625870
2-[1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796802
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62358135
2-[1-(2-aminophenyl)sulfonylpiperidin-3-yl]ethanol
CID 104859249
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
2-[1-(2-amino-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211960
[1-(2-amino-4,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590112
[4-(5-amino-4-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625968
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-bromo-4-methylaniline
CID 114625833

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol?
The IUPAC name of 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol (CID 107211984) is 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCCC(CCO)C1.
What is the InChIKey of 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol?
The InChIKey is XWODBDRFHWFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10-7-12(15)13(16)8-14(10)21(19,20)17-5-2-3-11(9-17)4-6-18/h7-8,11,18H,2-6,9,16H2,1H3.
What are the key properties of 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol?
2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol has a molecular weight of 377.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol is sourced from PubChem (CID 107211984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).