(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol

C11H15BrN2O4S — CID 107212054

IUPAC(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C11H15BrN2O4S/c1-18-10-4-8(12)9(13)5-11(10)19(16,17)14-3-2-7(15)6-14/h4-5,7,15H,2-3,6,13H2,1H3/t7-/m1/s1
InChIKeySDEWOHLPIZWJPI-SSDOTTSWSA-N
MW351.22 g/mol
LogP0.80
Rot. Bonds3

About (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol

(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 107212054) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
PubChem CID107212054
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C11H15BrN2O4S/c1-18-10-4-8(12)9(13)5-11(10)19(16,17)14-3-2-7(15)6-14/h4-5,7,15H,2-3,6,13H2,1H3/t7-/m1/s1
InChIKeySDEWOHLPIZWJPI-SSDOTTSWSA-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

(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
(3S)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213869
2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline
CID 81414813
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031393
1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212764
2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 81396910
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068535
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
(3S)-1-(2-amino-5-bromophenyl)sulfonylpyrrolidin-3-ol
CID 107212123
2-bromo-5-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 114626275
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol (CID 107212054) is (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol is COc1cc(Br)c(N)cc1S(=O)(=O)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is SDEWOHLPIZWJPI-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-18-10-4-8(12)9(13)5-11(10)19(16,17)14-3-2-7(15)6-14/h4-5,7,15H,2-3,6,13H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol?
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-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 (3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 107212054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).