66895
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
16
8
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
4
5
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
14
15
15
16
17
17
18
19
19
20
2
3
6
9
5
12
15
28
29
16
30
31
17
32
33
10
11
13
21
14
22
13
14
23
24
16
19
18
18
20
25
20
26
27
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
2
1
1
2
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
3.403
2.903
3.903
6.8671
7.7331
2.5369
9.4651
11.1972
4.269
5.135
4.269
6.001
6.001
5.135
8.5991
9.4651
10.3312
10.3312
8.5991
9.4651
5.135
3.732
6.538
5.135
10.8681
8.0622
9.4651
2
2.5369
10.0021
8.9282
11.1972
11.7341
1.5
0.634
2.366
-0.5
0
2
1
-2
1
1.5
0
0
1
-0.5
-0.5
0
-1.5
-0.5
-1.5
-2
2.12
-0.31
1.31
-1.12
-0.19
-1.81
-2.62
1.69
2.62
1.31
1.31
-2.62
-1.69
8
8
8
8
8
8
8
8
8
8
8
8
9
9
10
11
12
12
15
15
16
17
17
19
10
11
13
14
13
14
16
19
18
18
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
439
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C073B000400000000000000000000000000000000000306000000000000000014000001C0418400000080881500030C180400002820024424070C2001020020008881800748808602280D1D180200060900008C8071000000000048000040000200009000008000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2,4-diaminophenyl)azobenzenesulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2,4-diaminophenyl)azobenzenesulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[2,4-bis(azanyl)phenyl]diazenyl]benzenesulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2,4-diaminophenyl)azobenzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ABBQGOCHXSPKHJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
291.078996
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C12H13N5O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
291.32892
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
291.078996
20
0
0
0
0
0
0
0
1
12