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5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

ChemBase ID: 323183
Molecular Formular: C24H25N5O3S
Molecular Mass: 463.552
Monoisotopic Mass: 463.16781069
SMILES and InChIs

SMILES:
n1(c(nc2c1c(C(=O)NCCc1ccncc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
Canonical SMILES:
CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccncc1)C)c1ccccc1
InChI:
InChI=1S/C24H25N5O3S/c1-3-33(31,32)28-19-15-20(24(30)26-14-11-17-9-12-25-13-10-17)22-21(16-19)27-23(29(22)2)18-7-5-4-6-8-18/h4-10,12-13,15-16,28H,3,11,14H2,1-2H3,(H,26,30)
InChIKey:
UQVAJKXTJTWWIB-UHFFFAOYSA-N

Cite this record

CBID:323183 http://www.chembase.cn/molecule-323183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
IUPAC Traditional name
6-ethanesulfonamido-3-methyl-2-phenyl-N-[2-(pyridin-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
Synonyms
5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-N-[2-(4-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11395980 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.467235  H Acceptors
H Donor LogD (pH = 5.5) 2.0539923 
LogD (pH = 7.4) 2.2249568  Log P 2.2598648 
Molar Refractivity 137.7082 cm3 Polarizability 50.86658 Å3
Polar Surface Area 105.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.36  LOG S -5.73 
Polar Surface Area 105.98 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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