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2
5.4641
3.732
3.732
7.1962
4.732
2.732
6.6962
7.6962
8.5622
3.732
8.0622
8.8712
6.3301
4.5981
3.732
5.4641
6.3301
4.5981
5.4641
2.866
4.5981
8.0622
4.5981
2.866
7.2532
3.732
7.5622
6.9744
3.1951
5.4641
6.8671
4.0611
5.4641
8.5991
5.135
2.3291
6.6635
7.476
6.61
6.4728
-2.4239
-4.4239
-5.4239
-1.4239
1.5761
-1.4239
-1.4239
2.4421
0.71
4.6149
-0.4239
2.0761
3.6639
1.0761
0.0761
-2.4239
1.5761
0.0761
1.0761
-0.4239
-2.9239
-2.9239
3.0761
-3.9239
-3.9239
3.6639
-4.4239
4.6149
5.4239
-0.1139
2.1961
-0.2339
1.3861
-1.0439
1.7661
-2.6139
-4.2339
3.4723
5.7884
5.9255
5.0595
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
766
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B380066000000000000000000000000016000000030600000000000000001D000001E0614400000080E81D22033F590500002A900A6726270C20010242700289A79366EDA08242A81939180208062900808C847100000000006100010800084000C200021000108000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,4,5-trichloro-N-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,4,5-trichloro-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]benzenesulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,4,5-trichloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,4,5-tris(chloranyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,4,5-trichloro-N-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H12Cl3N3O5S2/c1-9-6-16(20-27-9)22-28(23,24)11-4-2-10(3-5-11)21-29(25,26)15-8-13(18)12(17)7-14(15)19/h2-8,21H,1H3,(H,20,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KWQMZHAIBCXEGR-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
494.928396
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H12Cl3N3O5S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
496.77258
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3Cl)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
135
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
494.928396
29
0
0
0
0
0
0
0
1
2