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100313-81-3 molecular structure
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3-amino-4-chloro-N,N-dimethylbenzene-1-sulfonamide

ChemBase ID: 49149
Molecular Formular: C8H11ClN2O2S
Molecular Mass: 234.70314
Monoisotopic Mass: 234.02297628
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)Cl)N)N(C)C
Canonical SMILES:
Clc1ccc(cc1N)S(=O)(=O)N(C)C
InChI:
InChI=1S/C8H11ClN2O2S/c1-11(2)14(12,13)6-3-4-7(9)8(10)5-6/h3-5H,10H2,1-2H3
InChIKey:
PWRXATZJIMUAHA-UHFFFAOYSA-N

Cite this record

CBID:49149 http://www.chembase.cn/molecule-49149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-chloro-N,N-dimethylbenzene-1-sulfonamide
IUPAC Traditional name
3-amino-4-chloro-N,N-dimethylbenzenesulfonamide
Synonyms
3-Amino-4-chloro-N,N-dimethylbenzenesulfonamide
3-Amino-4-chloro-N,N-dimethyl-benzenesulfonamide
CAS Number
100313-81-3
MDL Number
MFCD02704404
PubChem SID
162053912
PubChem CID
3834285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3834285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.076345  H Acceptors
H Donor LogD (pH = 5.5) 0.80173343 
LogD (pH = 7.4) 0.80174726  Log P 0.80174744 
Molar Refractivity 57.5145 cm3 Polarizability 22.377676 Å3
Polar Surface Area 63.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
1.421 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
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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