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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
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ChemBase ID:
312765
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Molecular Formular:
C12H21N3O5S3
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Molecular Mass:
383.50724
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Monoisotopic Mass:
383.06433379
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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
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Cite this record
CBID:312765 http://www.chembase.cn/molecule-312765.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.194564
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.7519147
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LogD (pH = 7.4)
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-0.5946276
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Log P
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-0.67452025
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Molar Refractivity
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87.1995 cm3
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Polarizability
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36.01203 Å3
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Polar Surface Area
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118.8 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Carbonic Anhydrase
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent