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

C13H20BrN3O3S — CID 114625096

IUPAC2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H20BrN3O3S/c1-10-8-11(14)12(15)9-13(10)21(19,20)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7,15H2,1H3
InChIKeyPRUYLJNMVONETO-UHFFFAOYSA-N
MW378.29 g/mol
LogP0.64
Rot. Bonds4

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

2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol (PubChem CID 114625096) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
PubChem CID114625096
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H20BrN3O3S/c1-10-8-11(14)12(15)9-13(10)21(19,20)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7,15H2,1H3
InChIKeyPRUYLJNMVONETO-UHFFFAOYSA-N
XLogP0.64
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 114625187
2-bromo-4-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 114625488
2-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 2495559
2-[4-(2,5-difluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84591436
2-[1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211984
[4-(5-amino-4-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625968
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501308
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 81396910
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol (CID 114625096) is 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol is Cc1cc(Br)c(N)cc1S(=O)(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The InChIKey is PRUYLJNMVONETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-10-8-11(14)12(15)9-13(10)21(19,20)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7,15H2,1H3.
What are the key properties of 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol has a molecular weight of 378.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 114625096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).