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1187385-77-8 molecular structure
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4-(4-bromo-1H-pyrazol-1-yl)-N-ethylbenzene-1-sulfonamide

ChemBase ID: 290979
Molecular Formular: C11H12BrN3O2S
Molecular Mass: 330.20088
Monoisotopic Mass: 328.98335964
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(n2ncc(Br)c2)cc1)NCC
Canonical SMILES:
CCNS(=O)(=O)c1ccc(cc1)n1ncc(c1)Br
InChI:
InChI=1S/C11H12BrN3O2S/c1-2-14-18(16,17)11-5-3-10(4-6-11)15-8-9(12)7-13-15/h3-8,14H,2H2,1H3
InChIKey:
NKTWKABVQQZWTC-UHFFFAOYSA-N

Cite this record

CBID:290979 http://www.chembase.cn/molecule-290979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromo-1H-pyrazol-1-yl)-N-ethylbenzene-1-sulfonamide
IUPAC Traditional name
4-(4-bromopyrazol-1-yl)-N-ethylbenzenesulfonamide
Synonyms
4-(4-Bromo-1H-pyrazol-1-yl)-N-ethylbenzenesulfonamide
CAS Number
1187385-77-8
PubChem SID
180676510
PubChem CID
46739310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230473 Please log in.
Data Source Data ID
PubChem 46739310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.669933  H Acceptors
H Donor LogD (pH = 5.5) 2.0143194 
LogD (pH = 7.4) 2.014125  Log P 2.0143318 
Molar Refractivity 73.8457 cm3 Polarizability 29.217497 Å3
Polar Surface Area 63.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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