1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol

C11H15BrN2O4S — CID 107212764

IUPAC1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N1CC(C)(O)C1
InChIInChI=1S/C11H15BrN2O4S/c1-11(15)5-14(6-11)19(16,17)10-4-8(13)7(12)3-9(10)18-2/h3-4,15H,5-6,13H2,1-2H3
InChIKeyALFAQWIMVNFBAT-UHFFFAOYSA-N
MW351.22 g/mol
LogP0.80
Rot. Bonds3

About 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol

1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol (PubChem CID 107212764) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol
PubChem CID107212764
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N1CC(C)(O)C1
InChIInChI=1S/C11H15BrN2O4S/c1-11(15)5-14(6-11)19(16,17)10-4-8(13)7(12)3-9(10)18-2/h3-4,15H,5-6,13H2,1-2H3
InChIKeyALFAQWIMVNFBAT-UHFFFAOYSA-N
XLogP0.80
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline
CID 81414813
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 107212054
2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 81396910
1-(5-amino-2-methoxy-4-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107213040
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
5-amino-4-bromo-2-methoxy-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113485245
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
5-amino-4-bromo-N-(2,2-dimethylcyclopropyl)-2-methoxybenzenesulfonamide
CID 81414164
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
5-amino-4-bromo-2-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 81397159
[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777197
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol?
The IUPAC name of 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol (CID 107212764) is 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol.
What is the SMILES notation for 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol?
The canonical SMILES for 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol is COc1cc(Br)c(N)cc1S(=O)(=O)N1CC(C)(O)C1.
What is the InChIKey of 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol?
The InChIKey is ALFAQWIMVNFBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-11(15)5-14(6-11)19(16,17)10-4-8(13)7(12)3-9(10)18-2/h3-4,15H,5-6,13H2,1-2H3.
What are the key properties of 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol?
1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol has a molecular weight of 351.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol is sourced from PubChem (CID 107212764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).