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849035-89-8 molecular structure
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1-(4-methanesulfonyl-2-nitrophenyl)-1,4-diazepane

ChemBase ID: 12297
Molecular Formular: C12H17N3O4S
Molecular Mass: 299.34608
Monoisotopic Mass: 299.09397704
SMILES and InChIs

SMILES:
N1(CCNCCC1)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1N1CCNCCC1)S(=O)(=O)C
InChI:
InChI=1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKey:
IYWJJBSLJUDUFN-UHFFFAOYSA-N

Cite this record

CBID:12297 http://www.chembase.cn/molecule-12297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methanesulfonyl-2-nitrophenyl)-1,4-diazepane
IUPAC Traditional name
1-(4-methanesulfonyl-2-nitrophenyl)-1,4-diazepane
Synonyms
1-[4-(Methylsulphonyl)-2-nitrophenyl]-1,4-diazepane
1-[4-(Methylsulfonyl)-2-nitrophenyl]-1,4-diazepane
CAS Number
849035-89-8
MDL Number
MFCD04037963
PubChem SID
160975604
PubChem CID
2761086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.724731  H Acceptors
H Donor LogD (pH = 5.5) -2.752912 
LogD (pH = 7.4) -1.5116253  Log P 0.3856138 
Molar Refractivity 77.4357 cm3 Polarizability 29.390717 Å3
Polar Surface Area 95.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
136-137°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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