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6331-68-6 molecular structure
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3-amino-N,N,4-trimethylbenzene-1-sulfonamide

ChemBase ID: 229480
Molecular Formular: C9H14N2O2S
Molecular Mass: 214.28466
Monoisotopic Mass: 214.0775987
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)C)N)N(C)C
Canonical SMILES:
Cc1ccc(cc1N)S(=O)(=O)N(C)C
InChI:
InChI=1S/C9H14N2O2S/c1-7-4-5-8(6-9(7)10)14(12,13)11(2)3/h4-6H,10H2,1-3H3
InChIKey:
PNFOLOVDVLPCBX-UHFFFAOYSA-N

Cite this record

CBID:229480 http://www.chembase.cn/molecule-229480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N,N,4-trimethylbenzene-1-sulfonamide
IUPAC Traditional name
3-amino-N,N,4-trimethylbenzenesulfonamide
Synonyms
3-Amino-4,N,N-trimethyl-benzenesulfonamide
CAS Number
6331-68-6
MDL Number
MFCD00025203
PubChem SID
164285390
PubChem CID
235528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02142 external link Add to cart Please log in.
Data Source Data ID
PubChem 235528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7108605  LogD (pH = 7.4) 0.71112084 
Log P 0.7111242  Molar Refractivity 57.7509 cm3
Polarizability 22.204248 Å3 Polar Surface Area 63.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
172 - 174°C expand Show data source
Hydrophobicity(logP)
1.059 expand Show data source
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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