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1261947-72-1 molecular structure
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3-(4-hydroxyphenyl)-N,N-dimethylbenzene-1-sulfonamide

ChemBase ID: 290976
Molecular Formular: C14H15NO3S
Molecular Mass: 277.3388
Monoisotopic Mass: 277.07726435
SMILES and InChIs

SMILES:
O=S(=O)(c1cc(c2ccc(O)cc2)ccc1)N(C)C
Canonical SMILES:
Oc1ccc(cc1)c1cccc(c1)S(=O)(=O)N(C)C
InChI:
InChI=1S/C14H15NO3S/c1-15(2)19(17,18)14-5-3-4-12(10-14)11-6-8-13(16)9-7-11/h3-10,16H,1-2H3
InChIKey:
BWQBHAZSBSLEMN-UHFFFAOYSA-N

Cite this record

CBID:290976 http://www.chembase.cn/molecule-290976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-hydroxyphenyl)-N,N-dimethylbenzene-1-sulfonamide
IUPAC Traditional name
3-(4-hydroxyphenyl)-N,N-dimethylbenzenesulfonamide
Synonyms
4'-Hydroxy-N,N-dimethyl-[1,1'-biphenyl]-3-sulfonamide
CAS Number
1261947-72-1
PubChem SID
180676507
PubChem CID
53218732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230466 Please log in.
Data Source Data ID
PubChem 53218732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.840579  H Acceptors
H Donor LogD (pH = 5.5) 2.370269 
LogD (pH = 7.4) 2.3687263  Log P 2.3702888 
Molar Refractivity 75.1264 cm3 Polarizability 30.827682 Å3
Polar Surface Area 57.61 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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