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6.3301
12.8958
15.7184
9.7942
5.8301
6.8301
2.866
11.6685
7.1962
10.6603
10.6603
11.6685
9.7942
8.9282
8.9282
12.3742
8.0622
13.3406
13.6014
14.0463
15.0127
14.5679
5.4641
15.2736
4.5981
5.4641
3.732
4.5981
3.732
2
10.8786
10.8786
11.6668
12.2885
10.1928
9.3957
8.7162
8.3176
8.9282
12.6351
11.8656
7.6636
8.4607
7.1962
13.8846
14.7296
15.8728
4.5981
6.001
3.1951
4.5981
2.31
1.4631
1.69
-0.5581
-0.2762
2.5581
-0.5581
0.3079
-1.4241
-2.5581
0.9461
-0.0581
0.9419
-0.0581
-0.0622
1.4419
0.9419
-0.0581
1.6546
-0.5581
1.3978
0.4324
2.1064
1.8495
0.1756
-1.0581
0.8841
-0.5581
-2.0581
-1.0581
-2.5581
-2.0581
-2.0581
1.7634
-0.8796
-0.6822
-0.0631
1.9169
1.9169
1.5245
0.8343
-0.6781
2.2171
2.0092
-1.033
-1.033
0.5619
2.7049
-0.423
0.7249
0.0619
-2.3681
-0.7481
-3.1781
-1.5211
-1.7481
-2.595
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
668
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3980400000000000000000000000580000000000346080000000160000014000001F04104000000C3CE1D80E320783400402800220420070C208102020000888980E0C880E262284B11B87302864D01198A807B0C0000E00800000000000000100000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(1S,4S,6S)-8-[(2,5-difluorophenyl)methyl]-5-oxa-8-azabicyclo[4.2.0]octan-4-yl]methyl]-4-methoxy-benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(1S,4S,6S)-8-[(2,5-difluorophenyl)methyl]-5-oxa-8-azabicyclo[4.2.0]octan-4-yl]methyl]-4-methoxybenzenesulfonamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(1S,4S,6S)-8-[(2,5-difluorophenyl)methyl]-5-oxa-8-azabicyclo[4.2.0]octan-4-yl]methyl]-4-methoxybenzenesulfonamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(1S,4S,6S)-8-[[2,5-bis(fluoranyl)phenyl]methyl]-5-oxa-8-azabicyclo[4.2.0]octan-4-yl]methyl]-4-methoxy-benzenesulfonamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[[(1S,4S,6S)-8-(2,5-difluorobenzyl)-5-oxa-8-azabicyclo[4.2.0]octan-4-yl]methyl]-4-methoxy-benzenesulfonamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H24F2N2O4S/c1-28-16-3-6-18(7-4-16)30(26,27)24-11-17-5-9-20-21(29-17)13-25(20)12-14-10-15(22)2-8-19(14)23/h2-4,6-8,10,17,20-21,24H,5,9,11-13H2,1H3/t17-,20-,21-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SGCPTVLTSUUGJN-YYWHXJBOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
438.142485
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H24F2N2O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
438.488066
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC3C(O2)CN3CC4=C(C=CC(=C4)F)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2CC[C@H]3[C@@H](O2)CN3CC4=C(C=CC(=C4)F)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
438.142485
30
3
3
0
0
0
0
0
1
1