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160087-98-9 molecular structure
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N-ethyl-N-heptyl-4-hydroxy-4-(4-methanesulfonamidophenyl)butanamide

ChemBase ID: 172074
Molecular Formular: C20H34N2O4S
Molecular Mass: 398.55996
Monoisotopic Mass: 398.22392858
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(CCC(=O)N(CCCCCCC)CC)O)NS(=O)(=O)C
Canonical SMILES:
CCCCCCCN(C(=O)CCC(c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI:
InChI=1S/C20H34N2O4S/c1-4-6-7-8-9-16-22(5-2)20(24)15-14-19(23)17-10-12-18(13-11-17)21-27(3,25)26/h10-13,19,21,23H,4-9,14-16H2,1-3H3
InChIKey:
AJYZQCZASWLBGI-UHFFFAOYSA-N

Cite this record

CBID:172074 http://www.chembase.cn/molecule-172074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-ethyl-N-heptyl-4-hydroxy-4-(4-methanesulfonamidophenyl)butanamide
IUPAC Traditional name
N-ethyl-N-heptyl-4-hydroxy-4-(4-methanesulfonamidophenyl)butanamide
Synonyms
N-Ethyl-N-heptyl-γ-hydroxy-4-[(methylsulfonyl)amino]benzenebutanamide
(±)-N-Ethyl-N-heptyl-γ-hydroxy-4-[(methylsulfonyl)amino]benzenebutanamide
4-Keto Ibutilide
CAS Number
160087-98-9
PubChem SID
164227984
PubChem CID
71749683

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC K192300 external link Add to cart
PubChem 71749683 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.875566  H Acceptors
H Donor LogD (pH = 5.5) 2.2972643 
LogD (pH = 7.4) 2.2959971  Log P 2.297282 
Molar Refractivity 108.8071 cm3 Polarizability 43.244247 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - K192300 external link
An intermediate for preparing optically pure Ibutilide fumarate (I155400).

REFERENCES

REFERENCES

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  • • Hester, J.B., et al.: J. Med. Chem., 34, 308 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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