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8.0622
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
3.7321
4.5981
2.866
2.866
3.7321
8.0622
2
2
7.1962
6.9841
6.5856
8.4607
7.6637
9.1403
9.5388
9.5388
9.1403
5.4641
6.6592
9.4651
6.6592
9.4651
3.7321
5.135
3.7321
7.4422
8.0622
8.6822
2.31
1.4631
1.69
1.69
1.4631
2.31
0.5
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
0.5
0
-3.5
2
0
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
-0.62
-3.5
-4.12
-3.5
2.5369
2.31
1.4631
0.5369
-0.31
-0.5369
5
8
8
8
8
8
8
8
8
8
8
8
8
7
13
13
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16
16
17
18
20
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23
12
14
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24
0
Compound
Canonicalized
5
2009.05.18
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
607
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
00000371E07B30004000000000000000000000000000000000003C6080000000000000014000001E04104000000C28C1D80432C182C00002880225525070C20010210200088819886488086032C091B1942008609400C8C8071888800E98000040001000003000008000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-N-(3,4-dimethylphenyl)-1-(p-tolylsulfonyl)piperidine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-piperidinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-piperidine-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2R)-N-(3,4-dimethylphenyl)-1-tosyl-pipecolinamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C21H26N2O3S/c1-15-7-11-19(12-8-15)27(25,26)23-13-5-4-6-20(23)21(24)22-18-10-9-16(2)17(3)14-18/h7-12,14,20H,4-6,13H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ZCXMKIGUMFVZKM-HXUWFJFHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
386.166414
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H26N2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
386.50774
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC(=C(C=C3)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC(=C(C=C3)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
74.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
386.166414
27
1
1
0
0
0
0
0
1
2