4468297
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4.5981
4.5981
4.9641
5.9641
5.8301
6.8301
8.0622
6.6962
7.6962
4.5981
3.732
2
2.866
8.0622
6.3301
2.866
8.0622
7.1962
6.3301
7.1962
8.9282
5.4641
5.4641
8.9282
9.7942
9.7942
10.6603
4.5981
10.6603
4.5981
3.732
5.4641
5.4641
3.732
6.3301
5.4641
7.1962
6.7976
7.5947
8.6728
8.2742
5.7196
6.1181
7.5947
6.7976
6.0747
5.6762
8.3913
9.7942
9.7942
11.1972
11.1972
6.001
3.1951
6.001
-0.683
3.317
4.683
2.951
5.183
3.451
5.317
5.683
3.951
-2.683
3.817
0.817
-0.683
-3.683
-2.683
0.317
-2.683
-4.183
-3.683
-2.183
-4.183
-2.183
-1.183
-5.183
-3.683
-5.683
-4.183
0.317
-5.183
2.317
0.817
3.817
0.817
1.817
4.317
1.817
4.817
-4.658
-4.658
-2.7907
-2.1004
-3.5754
-4.2656
-1.7081
-1.7081
-1.2907
-0.6004
-5.493
-3.063
-6.303
-3.873
-5.493
0.507
2.127
2.127
3
8
8
8
8
8
8
8
8
8
8
8
8
2
21
21
24
25
26
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
845
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B39C06000000000000000000000000000000000003C6080000000000000014000001F04040000000808C5D014B0C18310400A890025525340C20000210A1028881C08648A086022E0919194200C608600E8C8071000000000080000200001000010000040000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitro-phenyl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]thio]-1-(4-phenyl-1-piperazinyl)ethanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[1,1,2,2,3,3,3-heptakis(fluoranyl)propylsulfinyl]-2-nitro-phenyl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitro-phenyl]thio]-1-(4-phenylpiperazino)ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C21H18F7N3O4S2/c22-19(23,20(24,25)26)21(27,28)37(35)15-6-7-17(16(12-15)31(33)34)36-13-18(32)30-10-8-29(9-11-30)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VJIIECKAXLLIAJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
573.062696
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H18F7N3O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
573.504142
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CN(CCN1C2=CC=CC=C2)C(=O)CSC3=C(C=C(C=C3)S(=O)C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CN(CCN1C2=CC=CC=C2)C(=O)CSC3=C(C=C(C=C3)S(=O)C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
131
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
573.062696
37
1
0
1
0
0
0
0
1
1