5327
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
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
1
4
4
5
5
6
6
7
7
7
8
8
9
9
10
10
12
12
13
14
15
15
16
16
17
18
18
18
19
19
19
2
3
4
8
11
20
11
15
11
16
12
32
33
9
10
13
21
14
22
13
14
23
24
17
18
17
19
25
26
27
28
29
30
31
2
2
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
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
4
2
3
4.732
3.866
3
3
2.134
3.866
3.866
3
2.134
3.866
5.5981
4.732
5.5981
6.4641
4.732
2.4631
1.597
4.403
1.597
4.403
6.135
6.1541
7.001
6.7741
5.352
4.732
4.112
2.4631
3.5369
0.155
0.155
0.155
1.155
1.155
2.655
-3.845
-0.845
-1.345
-1.345
1.655
-2.845
-2.345
-2.345
1.655
3.155
2.655
1.155
4.155
1.465
-1.035
-1.035
-2.655
-2.655
2.965
0.6181
0.845
1.6919
4.155
4.775
4.155
-4.155
-4.155
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
8
8
9
10
12
12
15
16
11
15
11
16
9
10
13
14
13
14
17
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
377
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B0004000000000000000000000000000000000003C400000000000000001C000001C0410400000080881560033D196481002A00124626470C280392102A0099838306498882822C0D9D184240868900248C8271000000000040000000000000008000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-azanyl-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ASWVTGNCAZCNNR-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
278.083747
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C12H14N4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
278.33016
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
278.083747
19
0
0
0
0
0
0
0
1
5