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20491-97-8 molecular structure
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2-chloro-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide

ChemBase ID: 14542
Molecular Formular: C13H17ClN2O3S
Molecular Mass: 316.80368
Monoisotopic Mass: 316.06484109
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCl)cc1
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
InChI:
InChI=1S/C13H17ClN2O3S/c14-10-13(17)15-11-4-6-12(7-5-11)20(18,19)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,15,17)
InChIKey:
QHAJTECGVSGDCU-UHFFFAOYSA-N

Cite this record

CBID:14542 http://www.chembase.cn/molecule-14542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide
Synonyms
2-Chloro-N-[4-(piperidine-1-sulfonyl)-phenyl]-acetamide
CAS Number
20491-97-8
MDL Number
MFCD02580956
PubChem SID
160977849
PubChem CID
1133316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
012075 external link Add to cart Please log in.
Data Source Data ID
PubChem 1133316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.710684  H Acceptors
H Donor LogD (pH = 5.5) 1.652049 
LogD (pH = 7.4) 1.652047  Log P 1.6520491 
Molar Refractivity 79.7675 cm3 Polarizability 30.86286 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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