[(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate

C15H17BrN2O6S2 — CID 122596789

IUPAC[(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate
SMILESCS(=O)(=O)Nc1cc([C@H](CN)OS(=O)(=O)c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C15H17BrN2O6S2/c1-25(20,21)18-13-8-10(2-7-14(13)19)15(9-17)24-26(22,23)12-5-3-11(16)4-6-12/h2-8,15,18-19H,9,17H2,1H3/t15-/m0/s1
InChIKeyZYKKWFYMRHKATP-HNNXBMFYSA-N
MW465.35 g/mol
LogP1.93
Rot. Bonds7

About [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate

[(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate (PubChem CID 122596789) has the molecular formula C15H17BrN2O6S2 and a molecular weight of 465.35 g/mol. Its IUPAC name is [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate
PubChem CID122596789
Molecular FormulaC15H17BrN2O6S2
Molecular Weight465.35 g/mol
Exact Mass463.97
IUPAC Name[(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate
SMILESCS(=O)(=O)Nc1cc([C@H](CN)OS(=O)(=O)c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C15H17BrN2O6S2/c1-25(20,21)18-13-8-10(2-7-14(13)19)15(9-17)24-26(22,23)12-5-3-11(16)4-6-12/h2-8,15,18-19H,9,17H2,1H3/t15-/m0/s1
InChIKeyZYKKWFYMRHKATP-HNNXBMFYSA-N
XLogP1.93
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate?
The IUPAC name of [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate (CID 122596789) is [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate?
The canonical SMILES for [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate is CS(=O)(=O)Nc1cc([C@H](CN)OS(=O)(=O)c2ccc(Br)cc2)ccc1O.
What is the InChIKey of [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate?
The InChIKey is ZYKKWFYMRHKATP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17BrN2O6S2/c1-25(20,21)18-13-8-10(2-7-14(13)19)15(9-17)24-26(22,23)12-5-3-11(16)4-6-12/h2-8,15,18-19H,9,17H2,1H3/t15-/m0/s1.
What are the key properties of [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate?
[(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate has a molecular weight of 465.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-amino-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 122596789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).