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N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide

ChemBase ID: 340456
Molecular Formular: C22H21F3N2O4S
Molecular Mass: 466.4733496
Monoisotopic Mass: 466.11741282
SMILES and InChIs

SMILES:
S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1cc(C(F)(F)F)ccc1
Canonical SMILES:
COc1ccc(cc1OC)CN(S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccccn1
InChI:
InChI=1S/C22H21F3N2O4S/c1-30-20-10-9-16(12-21(20)31-2)14-27(15-18-7-3-4-11-26-18)32(28,29)19-8-5-6-17(13-19)22(23,24)25/h3-13H,14-15H2,1-2H3
InChIKey:
ZDBFBZPEZGAJGN-UHFFFAOYSA-N

Cite this record

CBID:340456 http://www.chembase.cn/molecule-340456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide
IUPAC Traditional name
N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
Synonyms
N-(3,4-dimethoxybenzyl)-N-(2-pyridinylmethyl)-3-(trifluoromethyl)benzenesulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.8851957  LogD (pH = 7.4) 3.901666 
Log P 3.9018803  Molar Refractivity 113.4555 cm3
Polarizability 43.69573 Å3 Polar Surface Area 68.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.71  LOG S -4.35 
Polar Surface Area 68.73 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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