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138890-62-7 molecular structure
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(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1λ6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

ChemBase ID: 312765
Molecular Formular: C12H21N3O5S3
Molecular Mass: 383.50724
Monoisotopic Mass: 383.06433379
SMILES and InChIs

SMILES:
S1(=O)(=O)N(C[C@@H](c2c1sc(c2)S(=O)(=O)N)NCC)CCCOC
Canonical SMILES:
COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI:
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
InChIKey:
HCRKCZRJWPKOAR-JTQLQIEISA-N

Cite this record

CBID:312765 http://www.chembase.cn/molecule-312765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1λ6-thieno[3,2-e][1,2]thiazine-6-sulfonamide
IUPAC Traditional name
brinzolamide
Synonyms
Azopt
Brinzolamide
CAS Number
138890-62-7

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3178 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.194564  H Acceptors
H Donor LogD (pH = 5.5) -1.7519147 
LogD (pH = 7.4) -0.5946276  Log P -0.67452025 
Molar Refractivity 87.1995 cm3 Polarizability 36.01203 Å3
Polar Surface Area 118.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Carbonic Anhydrase expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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