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864814-88-0 molecular structure
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(2E)-3-(1-{4-[(dimethylamino)methyl]benzenesulfonyl}-1H-pyrrol-3-yl)-N-hydroxyprop-2-enamide

ChemBase ID: 312996
Molecular Formular: C16H19N3O4S
Molecular Mass: 349.40476
Monoisotopic Mass: 349.1096271
SMILES and InChIs

SMILES:
c1c(ccc(c1)CN(C)C)S(=O)(=O)n1ccc(c1)/C=C/C(=O)NO
Canonical SMILES:
ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C
InChI:
InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+
InChIKey:
FECGNJPYVFEKOD-VMPITWQZSA-N

Cite this record

CBID:312996 http://www.chembase.cn/molecule-312996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(1-{4-[(dimethylamino)methyl]benzenesulfonyl}-1H-pyrrol-3-yl)-N-hydroxyprop-2-enamide
IUPAC Traditional name
(2E)-3-(1-{4-[(dimethylamino)methyl]benzenesulfonyl}pyrrol-3-yl)-N-hydroxyprop-2-enamide
Synonyms
4SC-201
BYK408740
Resminostat (RAS2410)
CAS Number
864814-88-0

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2693 external link Add to cart
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Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.577383  H Acceptors
H Donor LogD (pH = 5.5) -1.4828453 
LogD (pH = 7.4) 0.28276986  Log P 1.0835813 
Molar Refractivity 92.9685 cm3 Polarizability 36.00657 Å3
Polar Surface Area 91.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
HDAC expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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