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S-(2-cyclohexanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido

ChemBase ID: 460223
Molecular Formular: C20H30N2O4S
Molecular Mass: 394.5282
Monoisotopic Mass: 394.19262845
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2CN(C(=O)C3CCCCC3)CCc2cc1)NCCC(O)C
Canonical SMILES:
CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CCCCC1)O
InChI:
InChI=1S/C20H30N2O4S/c1-15(23)9-11-21-27(25,26)19-8-7-16-10-12-22(14-18(16)13-19)20(24)17-5-3-2-4-6-17/h7-8,13,15,17,21,23H,2-6,9-12,14H2,1H3
InChIKey:
HRKZGSSBJDMQKK-UHFFFAOYSA-N

Cite this record

CBID:460223 http://www.chembase.cn/molecule-460223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
S-(2-cyclohexanecarbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
IUPAC Traditional name
S-(2-cyclohexanecarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
Synonyms
2-(cyclohexylcarbonyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.115105  H Acceptors
H Donor LogD (pH = 5.5) 1.9110574 
LogD (pH = 7.4) 1.9103266  Log P 1.9110672 
Molar Refractivity 106.0148 cm3 Polarizability 41.76691 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -4.1 
Polar Surface Area 86.71 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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