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MFCD01140091 molecular structure
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4-amino-N-(3-methylphenyl)benzene-1-sulfonamide

ChemBase ID: 35334
Molecular Formular: C13H14N2O2S
Molecular Mass: 262.32746
Monoisotopic Mass: 262.0775987
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C
InChI:
InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-18(16,17)13-7-5-11(14)6-8-13/h2-9,15H,14H2,1H3
InChIKey:
CRRQLCIJVYKQSO-UHFFFAOYSA-N

Cite this record

CBID:35334 http://www.chembase.cn/molecule-35334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-(3-methylphenyl)benzene-1-sulfonamide
IUPAC Traditional name
4-amino-N-(3-methylphenyl)benzenesulfonamide
Synonyms
4-Amino-N-(3-methylphenyl)benzenesulfonamide
MDL Number
MFCD01140091
PubChem SID
160998641
PubChem CID
13601603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038107 external link Add to cart Please log in.
Data Source Data ID
PubChem 13601603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.463995  H Acceptors
H Donor LogD (pH = 5.5) 2.1447453 
LogD (pH = 7.4) 2.1137073  Log P 2.1454065 
Molar Refractivity 72.6318 cm3 Polarizability 28.090387 Å3
Polar Surface Area 72.19 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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