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303780-52-1 molecular structure
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3-amino-N-benzylbenzene-1-sulfonamide

ChemBase ID: 90242
Molecular Formular: C13H14N2O2S
Molecular Mass: 262.32746
Monoisotopic Mass: 262.0775987
SMILES and InChIs

SMILES:
N(S(=O)(=O)c1cccc(c1)N)Cc1ccccc1
Canonical SMILES:
Nc1cccc(c1)S(=O)(=O)NCc1ccccc1
InChI:
InChI=1S/C13H14N2O2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h1-9,15H,10,14H2
InChIKey:
BUBJRDZLVJJKLT-UHFFFAOYSA-N

Cite this record

CBID:90242 http://www.chembase.cn/molecule-90242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-benzylbenzene-1-sulfonamide
IUPAC Traditional name
3-amino-N-benzylbenzenesulfonamide
Synonyms
3-Amino-N-benzylbenzenesulphonamide 97%
3-AMINO-N-BENZYLBENZENESULFONAMIDE
CAS Number
303780-52-1
PubChem SID
162077079
PubChem CID
7204892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7204892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2453575  H Acceptors
H Donor LogD (pH = 5.5) 1.6981565 
LogD (pH = 7.4) 1.6979467  Log P 1.6984998 
Molar Refractivity 72.4256 cm3 Polarizability 28.171457 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-62°C expand Show data source
Storage Warning
Irritant/Keep cold expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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