2511317
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5
255
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2
8.0622
9.0622
7.0622
6.3301
5.4641
6.3301
8.0622
8.9282
7.1962
8.9282
7.1962
8.0622
8.0622
7.1962
8.9282
7.1962
8.9282
8.0622
6.3301
5.4641
5.4641
4.5981
3.732
4.5981
2.866
3.732
2.866
6.5856
9.1403
9.5388
6.9841
9.5388
9.1403
6.9841
6.5856
8.4607
7.6636
6.6592
9.4651
9.4651
8.0622
5.252
4.8535
3.732
5.135
3.732
2.3291
-3.25
2.25
2.25
2.25
-1.75
-0.25
-3.75
3.25
3.75
3.75
4.75
4.75
5.25
1.25
0.75
0.75
-0.25
-0.25
-0.75
-0.75
-2.25
-3.25
-3.75
-3.25
-4.75
-3.75
-5.25
-4.75
3.8577
3.1674
3.8577
3.1674
4.6423
5.3326
5.3326
4.6423
5.725
5.725
1.06
1.06
-0.56
-1.37
-1.6674
-2.3577
-2.63
-5.06
-5.87
-5.06
8
8
8
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8
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8
8
8
8
14
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
656
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A38004400000000000000000000000000000000003C6080000000000000014000001E06004000000C06E1D8263009820004028802A0D20872420010240500088819480AC808263281B71C86310024C00188A98798C8A08E000000A0000000000000014000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(3-chlorophenyl)-2-oxo-ethyl] 3-(1-piperidylsulfonyl)benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(1-piperidinylsulfonyl)benzoic acid [2-(3-chlorophenyl)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(3-chlorophenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(3-chlorophenyl)-2-oxidanylidene-ethyl] 3-piperidin-1-ylsulfonylbenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-piperidinosulfonylbenzoic acid [2-(3-chlorophenyl)-2-keto-ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H20ClNO5S/c21-17-8-4-6-15(12-17)19(23)14-27-20(24)16-7-5-9-18(13-16)28(25,26)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11,14H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KQOJOJWCTHRHSP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
421.075071
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H20ClNO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
421.8945
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)C3=CC(=CC=C3)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)C3=CC(=CC=C3)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
89.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
421.075071
28
0
0
0
0
0
0
0
1
2