2309928
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1
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1
1
1
1
1
1
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1
4
-1
11
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1
4
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33
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6
14
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34
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15
35
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17
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32
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29
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21
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2
1
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2
1
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2
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2
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2
1
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5
255
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3
2
4
2.134
3.866
3
3
4.732
4.732
4.732
3
3.866
3.866
3
3
3.866
5.5981
5.5981
3.866
2.134
2.134
3.866
3
2.134
6.492
6.492
2.134
3.866
3
7.3981
7.3981
4.732
5.5981
2.4631
2.4631
4.403
1.597
1.597
4.403
3
1.597
6.4848
6.4848
1.597
4.403
7.9338
7.9338
5.352
5.2881
6.135
5.9081
4.732
4.112
-1.25
-1.25
-1.25
-5.75
-5.75
-0.25
1.75
-0.25
1.75
4.75
-5.25
0.25
1.25
-2.25
2.75
4.25
0.25
1.25
3.25
3.25
-2.75
-2.75
4.75
4.25
-0.2847
1.7847
-3.75
-3.75
-4.25
0.2292
1.2708
5.75
4.25
0.06
1.44
2.94
2.94
-2.44
-2.44
5.37
4.56
-0.9046
2.4046
-4.06
-4.06
-0.0829
1.5829
5.75
3.7131
3.94
4.7869
6.37
5.75
8
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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
762
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
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
00000371E07BB8004000000000000000000000000000000000003C60C1000000000000B1F400001C0414400000080881560433F1B3D85002A10126626770C2803D21122029983838749A8860E2C0D9D1942008689002C8C8271000000000040000040000200008000008000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitro-benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[3-(dimethylamino)anilino]-2-quinoxalinyl]-4-nitrobenzenesulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[[3-(dimethylamino)phenyl]amino]quinoxalin-2-yl]-4-nitro-benzenesulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitro-benzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H20N6O4S/c1-27(2)17-7-5-6-15(14-17)23-21-22(25-20-9-4-3-8-19(20)24-21)26-33(31,32)18-12-10-16(11-13-18)28(29)30/h3-14H,1-2H3,(H,23,24)(H,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IWDRQGQJOXKEDP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
464.126674
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H20N6O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
464.497
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=CC=CC(=C1)NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=CC=CC(=C1)NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
141
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
464.126674
33
0
0
0
0
0
0
0
1
4