60219018
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10.6603
10.1603
11.1603
6.3301
9.7942
7.1962
3.732
8.9282
9.7942
8.0622
5.4641
4.5981
8.9282
10.6603
6.3301
11.5263
9.7942
10.6603
3.732
12.3923
11.5263
2.866
13.2583
12.3923
13.2583
2
2.866
2
8.4607
7.6636
9.2573
5.0656
5.8626
7.1962
4.9966
4.1996
8.3913
11.1972
9.7942
11.1972
12.3923
10.9893
2.866
13.7953
12.3923
13.7953
1.4631
2.866
1.4631
0.75
1.616
-0.116
0.25
0.25
-1.25
-2.25
-1.25
-0.75
-0.75
-1.25
-0.75
-2.25
-1.25
-0.75
1.25
-2.75
-2.25
-1.25
0.75
2.25
-0.75
1.25
2.75
2.25
-1.25
-2.75
-2.25
-0.2751
-0.2751
0.56
-1.725
-1.725
-1.87
-0.2751
-0.2751
-2.56
-0.94
-3.37
-2.56
0.13
2.56
-0.13
0.94
3.37
2.56
-0.94
-3.37
-2.56
8
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9
13
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
584
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DE043CC192C81002A80335775470C2803031022008D8B93864980820F2C0D191842008609600C8C8071C88808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-(benzenesulfonamido)phenyl]methyl]-3-(2-pyridyl)propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-(benzenesulfonamido)phenyl]methyl]-3-(2-pyridinyl)propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-(benzenesulfonamido)phenyl]methyl]-3-pyridin-2-ylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[2-(phenylsulfonylamino)phenyl]methyl]-3-pyridin-2-yl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(benzenesulfonamido)benzyl]-3-(2-pyridyl)propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H21N3O3S/c25-21(14-13-18-9-6-7-15-22-18)23-16-17-8-4-5-12-20(17)24-28(26,27)19-10-2-1-3-11-19/h1-12,15,24H,13-14,16H2,(H,23,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PAEMIDGFPGKROU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.130363
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H21N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.47474
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2CNC(=O)CCC3=CC=CC=N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2CNC(=O)CCC3=CC=CC=N3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
96.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.130363
28
0
0
0
0
0
0
0
1
4