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459434-39-0 molecular structure
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3-amino-N-cyclopropylbenzene-1-sulfonamide

ChemBase ID: 55967
Molecular Formular: C9H12N2O2S
Molecular Mass: 212.26878
Monoisotopic Mass: 212.06194863
SMILES and InChIs

SMILES:
S(=O)(=O)(NC1CC1)c1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)S(=O)(=O)NC1CC1
InChI:
InChI=1S/C9H12N2O2S/c10-7-2-1-3-9(6-7)14(12,13)11-8-4-5-8/h1-3,6,8,11H,4-5,10H2
InChIKey:
MEFGSBDEWJXTLO-UHFFFAOYSA-N

Cite this record

CBID:55967 http://www.chembase.cn/molecule-55967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-cyclopropylbenzene-1-sulfonamide
IUPAC Traditional name
3-amino-N-cyclopropylbenzenesulfonamide
Synonyms
3-Amino-N-cyclopropylbenzenesulfonamide
3-Amino-N-cyclopropylbenzenesulphonamide 97%
CAS Number
459434-39-0
MDL Number
MFCD07022080
PubChem SID
162060730
PubChem CID
5303061

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.24957  H Acceptors
H Donor LogD (pH = 5.5) 0.4392829 
LogD (pH = 7.4) 0.43904382  Log P 0.43959123 
Molar Refractivity 55.0242 cm3 Polarizability 21.560806 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)
Hydrophobicity(logP)
0.398 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep cold 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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