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MFCD08445467 molecular structure
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5-(dimethylamino)-N-{2-[(methylsulfanyl)sulfonyl]ethyl}naphthalene-1-sulfonamide

ChemBase ID: 91578
Molecular Formular: C15H20N2O4S3
Molecular Mass: 388.5253
Monoisotopic Mass: 388.05852013
SMILES and InChIs

SMILES:
N(c1cccc2c1cccc2S(=O)(=O)NCCS(=O)(=O)SC)(C)C
Canonical SMILES:
CSS(=O)(=O)CCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI:
InChI=1S/C15H20N2O4S3/c1-17(2)14-8-4-7-13-12(14)6-5-9-15(13)24(20,21)16-10-11-23(18,19)22-3/h4-9,16H,10-11H2,1-3H3
InChIKey:
JERXQUHPXSXTAA-UHFFFAOYSA-N

Cite this record

CBID:91578 http://www.chembase.cn/molecule-91578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(dimethylamino)-N-{2-[(methylsulfanyl)sulfonyl]ethyl}naphthalene-1-sulfonamide
IUPAC Traditional name
5-(dimethylamino)-N-[2-(methylsulfanylsulfonyl)ethyl]naphthalene-1-sulfonamide
Synonyms
2-(5-Dimethylaminonaphth-1-ylsulphonamido)ethylmethanethiosulphonate
Dansylamidoethyl methanethiosulphonate [MTS-Dansyl]
MDL Number
MFCD08445467
PubChem SID
162078277
PubChem CID
2735911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7352T external link Add to cart Please log in.
Data Source Data ID
PubChem 2735911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.90988  H Acceptors
H Donor LogD (pH = 5.5) 1.7647393 
LogD (pH = 7.4) 1.8175716  Log P 1.819493 
Molar Refractivity 99.6867 cm3 Polarizability 40.76668 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR7352T external link
A florescent MTS reagent that reacts specifically & rapidlywith thiols.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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