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35959-60-5 molecular structure
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2-chloro-N-[4-(morpholine-4-sulfonyl)phenyl]acetamide

ChemBase ID: 27082
Molecular Formular: C12H15ClN2O4S
Molecular Mass: 318.7765
Monoisotopic Mass: 318.04410565
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCl)cc1
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C12H15ClN2O4S/c13-9-12(16)14-10-1-3-11(4-2-10)20(17,18)15-5-7-19-8-6-15/h1-4H,5-9H2,(H,14,16)
InChIKey:
WPIYLAAPCNFQDJ-UHFFFAOYSA-N

Cite this record

CBID:27082 http://www.chembase.cn/molecule-27082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(morpholine-4-sulfonyl)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[4-(morpholine-4-sulfonyl)phenyl]acetamide
Synonyms
2-Chloro-N-[4-(morpholin-4-ylsulfonyl)phenyl]-acetamide
2-Chloro-N-[4-(morpholine-4-sulfonyl)-phenyl]-acetamide
CAS Number
35959-60-5
MDL Number
MFCD02580955
PubChem SID
160990389
PubChem CID
2404868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2404868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.70995  H Acceptors
H Donor LogD (pH = 5.5) 0.5831824 
LogD (pH = 7.4) 0.5831804  Log P 0.58318245 
Molar Refractivity 76.7 cm3 Polarizability 29.782417 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145 - 147°C expand Show data source
Hydrophobicity(logP)
1.375 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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