50904120
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8.1525
7.1819
7.6525
8.6525
11.6166
16.8929
16.8929
3.5823
9.0185
12.4826
3.4013
10.7506
9.8845
10.7506
9.8845
9.0185
11.6166
7.2864
13.3486
6.3729
6.2038
14.2147
5.7038
5.797
15.0807
14.2147
15.9467
15.9467
15.0807
4.8025
6.3848
4.3958
17.4765
5.9781
4.9836
2.9945
2
10.7506
10.2831
9.486
10.9626
11.3611
8.8064
8.4079
9.486
10.2831
12.4826
13.7472
12.9501
6.244
5.0872
15.0807
13.6777
15.0807
4.4381
7.0014
17.9374
17.9374
6.3425
4.7314
3.0368
1.9352
1.3834
2.0648
1.2306
-0.264
2.0966
0.3645
4.2306
3.0353
1.4258
-4.2306
1.7306
2.7306
-2.508
2.7306
3.2306
1.7306
1.2306
2.7306
3.2306
0.7306
3.2306
1.1373
-0.4719
2.7306
0.3942
-1.3854
3.2306
1.7306
2.7306
1.7306
1.2306
-1.4899
-2.1944
-2.4035
2.2306
-3.108
-3.2125
-3.4216
-3.5261
3.3506
3.7055
3.7055
1.148
1.8382
3.3132
2.6229
0.7556
0.7556
2.1106
3.7055
3.7055
1.7438
0.459
3.8506
1.4206
0.6106
-0.9883
-2.1296
1.8158
2.6453
-3.6096
-3.7789
-2.0064
-2.9095
-3.5909
-4.1427
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2
2
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
920
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38006000000000000000000000000001224000003C608000000000004801D000001E04104000000D0CC1D80732CF82C0040A8C0225525070C30990212A104888990EEC881D2632E4B19BA4302A64D611EEE807B4D0920E20000140000040004000028000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(3-acetamidophenyl)-2-thienyl]sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(3-acetamidophenyl)-2-thiophenyl]sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-piperidinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(3-acetamidophenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C26H27N3O6S2/c1-17(30)28-21-4-2-3-20(14-21)24-7-8-25(36-24)37(32,33)29-11-9-19(10-12-29)26(31)27-15-18-5-6-22-23(13-18)35-16-34-22/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,31)(H,28,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
SUSMIWPKJKBTLP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
541.134128
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H27N3O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
541.63908
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)NC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)NC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
151
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
541.134128
37
0
0
0
0
0
0
0
1
6