-
3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-(3-sulfamoylphenyl)urea
-
ChemBase ID:
420143
-
Molecular Formular:
C13H20N4O5S2
-
Molecular Mass:
376.4517
-
Monoisotopic Mass:
376.08751176
-
SMILES and InChIs
SMILES:
S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(S(=O)(=O)N)ccc1
Canonical SMILES:
O=C(Nc1cccc(c1)S(=O)(=O)N)NCCS(=O)(=O)N1CCCC1
InChI:
InChI=1S/C13H20N4O5S2/c14-24(21,22)12-5-3-4-11(10-12)16-13(18)15-6-9-23(19,20)17-7-1-2-8-17/h3-5,10H,1-2,6-9H2,(H2,14,21,22)(H2,15,16,18)
InChIKey:
CJXQEYYBYZWRME-UHFFFAOYSA-N
-
Cite this record
CBID:420143 http://www.chembase.cn/molecule-420143.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-(3-sulfamoylphenyl)urea
|
|
|
IUPAC Traditional name
|
3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-(3-sulfamoylphenyl)urea
|
|
|
Synonyms
|
3-[({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}carbonyl)amino]benzenesulfonamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.07466
|
H Acceptors
|
5
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-0.9943284
|
LogD (pH = 7.4)
|
-0.99513113
|
Log P
|
-0.9943182
|
Molar Refractivity
|
90.2084 cm3
|
Polarizability
|
35.585766 Å3
|
Polar Surface Area
|
138.67 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
3
|
Log P
|
-0.67
|
LOG S
|
-2.68
|
Polar Surface Area
|
138.67 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent