-
3-{[1-(4-fluorophenyl)-2-hydroxyethyl]sulfamoyl}-N-propylbenzamide
-
ChemBase ID:
460183
-
Molecular Formular:
C18H21FN2O4S
-
Molecular Mass:
380.4337432
-
Monoisotopic Mass:
380.12060638
-
SMILES and InChIs
SMILES:
S(=O)(=O)(NC(c1ccc(cc1)F)CO)c1cc(C(=O)NCCC)ccc1
Canonical SMILES:
CCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccc(cc1)F)CO
InChI:
InChI=1S/C18H21FN2O4S/c1-2-10-20-18(23)14-4-3-5-16(11-14)26(24,25)21-17(12-22)13-6-8-15(19)9-7-13/h3-9,11,17,21-22H,2,10,12H2,1H3,(H,20,23)
InChIKey:
WRMVHFCRBCRSKY-UHFFFAOYSA-N
-
Cite this record
CBID:460183 http://www.chembase.cn/molecule-460183.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-{[1-(4-fluorophenyl)-2-hydroxyethyl]sulfamoyl}-N-propylbenzamide
|
|
|
IUPAC Traditional name
|
3-{[1-(4-fluorophenyl)-2-hydroxyethyl]sulfamoyl}-N-propylbenzamide
|
|
|
Synonyms
|
3-({[1-(4-fluorophenyl)-2-hydroxyethyl]amino}sulfonyl)-N-propylbenzamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.852071
|
H Acceptors
|
4
|
H Donor
|
3
|
LogD (pH = 5.5)
|
1.9934222
|
LogD (pH = 7.4)
|
1.9920834
|
Log P
|
1.9934394
|
Molar Refractivity
|
97.1518 cm3
|
Polarizability
|
37.58401 Å3
|
Polar Surface Area
|
95.5 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
3
|
Log P
|
2.25
|
LOG S
|
-3.9
|
Polar Surface Area
|
95.5 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent