99969
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
6
6
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
1
4
4
5
5
5
6
6
7
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
16
16
17
17
18
2
3
4
8
5
20
6
7
19
9
10
21
22
23
11
12
13
24
14
25
16
26
17
27
15
28
15
29
30
18
31
18
32
33
2
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
5
4
6
7
19
3
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
3.866
3.866
4.732
3
4.732
3
2.134
3.866
4.732
3
3.866
2.134
3.866
3
3.866
2.4631
4.422
5.269
5.042
5.269
2.4631
1.597
4.403
5.269
2.4631
3.866
1.597
4.403
3
-0.75
-0.75
-0.75
0.25
0.75
1.75
0.25
-1.75
2.25
2.25
-2.25
-2.25
3.25
3.25
3.75
-3.25
-3.25
-3.75
-0.1
0.56
-0.2869
-0.06
0.7869
1.94
1.94
-1.94
-1.94
3.56
3.56
4.37
-3.56
-3.56
-4.37
3
8
8
8
8
8
8
8
8
8
8
8
8
5
6
6
8
8
9
10
11
12
13
14
16
17
19
9
10
11
12
13
14
16
17
15
15
18
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
335
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0723000400000000000000000000000000000000000306000000000000000014000001C04104000000C28C15804320180400002800220420070C200102000000888980004880820228091118020006090000888071080800E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-phenylethyl)benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-phenylethyl)benzenesulfonamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-phenylethyl)benzenesulfonamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-phenylethyl)benzenesulfonamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-phenylethyl)benzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C14H15NO2S/c1-12(13-8-4-2-5-9-13)15-18(16,17)14-10-6-3-7-11-14/h2-12,15H,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
WFKSWLOBWYMBJK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
261.08235
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C14H15NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
261.3394
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C1=CC=CC=C1)NS(=O)(=O)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C1=CC=CC=C1)NS(=O)(=O)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
54.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
261.08235
18
1
0
1
0
0
0
0
1
1