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2-{6-[2-(tert-butylsulfamoyl)phenyl]pyridin-3-yl}acetic acid

ChemBase ID: 865989
Molecular Formular: C17H20N2O4S
Molecular Mass: 348.4167
Monoisotopic Mass: 348.11437813
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(c2ncc(CC(=O)O)cc2)cccc1)NC(C)(C)C
Canonical SMILES:
OC(=O)Cc1ccc(nc1)c1ccccc1S(=O)(=O)NC(C)(C)C
InChI:
InChI=1S/C17H20N2O4S/c1-17(2,3)19-24(22,23)15-7-5-4-6-13(15)14-9-8-12(11-18-14)10-16(20)21/h4-9,11,19H,10H2,1-3H3,(H,20,21)
InChIKey:
JAPXMGQMZVDFEY-UHFFFAOYSA-N

Cite this record

CBID:865989 http://www.chembase.cn/molecule-865989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{6-[2-(tert-butylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
IUPAC Traditional name
{6-[2-(tert-butylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
Synonyms
(6-{2-[(tert-butylamino)sulfonyl]phenyl}pyridin-3-yl)acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66775963 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.612547  H Acceptors
H Donor LogD (pH = 5.5) 0.19518062 
LogD (pH = 7.4) -1.1010685  Log P 1.7781367 
Molar Refractivity 90.8331 cm3 Polarizability 37.214546 Å3
Polar Surface Area 96.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.9  LOG S -2.97 
Polar Surface Area 96.36 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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