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8
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28
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255
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8.0622
2
9.0622
7.0622
6.3301
8.0622
5.4641
7.1962
7.1962
8.0622
8.9282
8.9282
6.3301
8.0622
7.1962
8.9282
4.5981
7.1962
8.9282
8.0622
3.732
4.5981
2.866
8.0622
3.732
2.866
2
7.1962
6.9841
6.5856
8.4607
7.6636
9.1403
9.5388
9.5388
9.1403
5.4641
6.6592
9.4651
6.6592
9.4651
3.732
5.135
7.4422
8.0622
8.6822
3.732
2.31
1.4631
1.69
0.5
0
0.5
0.5
0.5
1.5
2
2
3
3.5
2
3
1.5
-0.5
-1
-1
1.5
-2
-2
-2.5
2
0.5
1.5
-3.5
0
0.5
2
1.38
3.5826
2.8923
3.975
3.975
1.4174
2.1077
2.8923
3.5826
2.62
-0.69
-0.69
-2.31
-2.31
2.62
0.19
-3.5
-4.12
-3.5
-0.62
2.5369
2.31
1.4631
5
8
8
8
8
8
8
8
8
8
8
8
8
8
14
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25
13
15
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
613
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B31004000000000000000000000000000000000003C6080000000000000014000001F04104000000C28C1D80C32C182C00002880225525070C20010210200088819886488086032C091B1942008609400C8C8071888000E10000040000000002000008000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R)-N-(4-fluoro-3-methyl-phenyl)-1-(p-tolylsulfonyl)piperidine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-piperidinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R)-N-(4-fluoranyl-3-methyl-phenyl)-1-(4-methylphenyl)sulfonyl-piperidine-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R)-N-(4-fluoro-3-methyl-phenyl)-1-tosyl-pipecolinamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C20H23FN2O3S/c1-14-6-9-17(10-7-14)27(25,26)23-12-4-3-5-19(23)20(24)22-16-8-11-18(21)15(2)13-16/h6-11,13,19H,3-5,12H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
UMHVRKRHBUSFRN-LJQANCHMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
390.141342
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C20H23FN2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
390.471623
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC(=C(C=C3)F)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC(=C(C=C3)F)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
74.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
390.141342
27
1
1
0
0
0
0
0
1
3