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608523-94-0 molecular structure
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3-amino-N-tert-butylbenzene-1-sulfonamide

ChemBase ID: 17508
Molecular Formular: C10H16N2O2S
Molecular Mass: 228.31124
Monoisotopic Mass: 228.09324876
SMILES and InChIs

SMILES:
c1(S(=O)(=O)NC(C)(C)C)cc(ccc1)N
Canonical SMILES:
Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
InChI:
InChI=1S/C10H16N2O2S/c1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h4-7,12H,11H2,1-3H3
InChIKey:
KLQVFEHOLLUULE-UHFFFAOYSA-N

Cite this record

CBID:17508 http://www.chembase.cn/molecule-17508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-tert-butylbenzene-1-sulfonamide
IUPAC Traditional name
3-amino-N-tert-butylbenzenesulfonamide
Synonyms
3-Amino-N-tert-butyl-benzenesulfonamide
3-amino-N-(tert-butyl)benzenesulfonamide
CAS Number
608523-94-0
MDL Number
MFCD06660528
PubChem SID
160980815
PubChem CID
3162838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3162838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.241899  H Acceptors
H Donor LogD (pH = 5.5) 1.027617 
LogD (pH = 7.4) 1.0274285  Log P 1.0279863 
Molar Refractivity 61.6186 cm3 Polarizability 24.115189 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
137 - 139°C expand Show data source
Hydrophobicity(logP)
1.281 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
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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