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1984-27-6 molecular structure
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4-bromo-N-(propan-2-yl)benzene-1-sulfonamide

ChemBase ID: 89960
Molecular Formular: C9H12BrNO2S
Molecular Mass: 278.16608
Monoisotopic Mass: 276.97721163
SMILES and InChIs

SMILES:
Brc1ccc(cc1)S(=O)(=O)NC(C)C
Canonical SMILES:
CC(NS(=O)(=O)c1ccc(cc1)Br)C
InChI:
InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
InChIKey:
WQHMEBIEXOFZHD-UHFFFAOYSA-N

Cite this record

CBID:89960 http://www.chembase.cn/molecule-89960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-(propan-2-yl)benzene-1-sulfonamide
IUPAC Traditional name
4-bromo-N-isopropylbenzenesulfonamide
Synonyms
N-ISOPROPYL 4-BROMOBENZENESULFONAMIDE
4-(N-Isopropylsulphamoyl)bromobenzene
4-Bromo-N-isopropylbenzenesulphonamide 98%
CAS Number
1984-27-6
MDL Number
MFCD01215090
PubChem SID
162076815
PubChem CID
121253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 121253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.614523  H Acceptors
H Donor LogD (pH = 5.5) 2.3450587 
LogD (pH = 7.4) 2.3427484  Log P 2.3450882 
Molar Refractivity 59.9028 cm3 Polarizability 23.996195 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-89°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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