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1-(3-methanesulfonamidophenyl)-3-[2-(morpholin-4-yl)ethyl]urea

ChemBase ID: 340079
Molecular Formular: C14H22N4O4S
Molecular Mass: 342.41388
Monoisotopic Mass: 342.1361762
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1cc(NC(=O)NCCN2CCOCC2)ccc1)C
Canonical SMILES:
O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCN1CCOCC1
InChI:
InChI=1S/C14H22N4O4S/c1-23(20,21)17-13-4-2-3-12(11-13)16-14(19)15-5-6-18-7-9-22-10-8-18/h2-4,11,17H,5-10H2,1H3,(H2,15,16,19)
InChIKey:
VHLHFSZEMGAGNL-UHFFFAOYSA-N

Cite this record

CBID:340079 http://www.chembase.cn/molecule-340079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methanesulfonamidophenyl)-3-[2-(morpholin-4-yl)ethyl]urea
IUPAC Traditional name
1-(3-methanesulfonamidophenyl)-3-[2-(morpholin-4-yl)ethyl]urea
Synonyms
N-[3-({[(2-morpholin-4-ylethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.482656  H Acceptors
H Donor LogD (pH = 5.5) -1.4824705 
LogD (pH = 7.4) -0.7538529  Log P -0.72563004 
Molar Refractivity 88.2712 cm3 Polarizability 34.26145 Å3
Polar Surface Area 99.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.15  LOG S -3.13 
Polar Surface Area 99.77 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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