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5454-97-7 molecular structure
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2-nitro-N-phenylbenzene-1-sulfonamide

ChemBase ID: 291015
Molecular Formular: C12H10N2O4S
Molecular Mass: 278.2838
Monoisotopic Mass: 278.03612781
SMILES and InChIs

SMILES:
O=S(=O)(c1ccccc1[N+](=O)[O-])Nc1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccccc1
InChI:
InChI=1S/C12H10N2O4S/c15-14(16)11-8-4-5-9-12(11)19(17,18)13-10-6-2-1-3-7-10/h1-9,13H
InChIKey:
MLPVALKIJBKOGG-UHFFFAOYSA-N

Cite this record

CBID:291015 http://www.chembase.cn/molecule-291015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-N-phenylbenzene-1-sulfonamide
IUPAC Traditional name
2-nitro-N-phenylbenzenesulfonamide
Synonyms
2-Nitro-N-phenylbenzenesulfonamide
CAS Number
5454-97-7
PubChem SID
180676546
PubChem CID
229600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230555 Please log in.
Data Source Data ID
PubChem 229600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.2003746  H Acceptors
H Donor LogD (pH = 5.5) 2.3317106 
LogD (pH = 7.4) 1.6227393  Log P 2.4008954 
Molar Refractivity 69.2107 cm3 Polarizability 27.106604 Å3
Polar Surface Area 89.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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