4840827
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2
3.732
10.0043
9.6952
10.3133
5.4569
5.3198
4.232
9.0532
7.1511
5.0411
3.423
8.3101
8.8453
7.8942
7.359
3.732
5.9921
6.2
4.732
3.732
4.232
2.781
10.9553
2.866
4.5981
11.6985
11.1632
2.866
4.5981
12.6495
12.1143
3.732
12.8574
13.8085
8.7986
8.019
8.9316
9.4649
7.2727
6.7394
7.4057
8.1853
6.0784
6.6118
2.8334
2.5894
2.1913
2.9726
5.135
11.5696
10.7025
2.3291
5.135
13.1103
12.2432
14.0001
14.3981
13.6169
-1.5352
-4.5352
2.939
3.8901
1.988
2.3721
-1.3442
2.0036
2.63
2.012
0.4158
0.4158
3.2992
1.6519
1.3429
2.9902
-0.5352
0.7248
1.703
-0.5352
-1.5352
1.0036
-0.8443
3.2481
-2.0352
-2.0352
2.5789
4.2262
-3.0352
-3.0352
2.888
4.5352
-3.5352
3.8661
4.1751
3.6809
3.8466
1.0379
1.6302
3.6041
3.0118
0.9612
0.7954
0.1109
0.7032
0.6074
-0.2546
-1.0358
-1.4339
-1.7252
1.9725
4.6411
-3.3452
-3.3452
2.4731
5.1417
3.5855
4.3667
4.7648
3
8
8
8
8
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8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
944
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB8004600000000000000000000000001600000003C6080000000000000014000001E06104000000C8AC1D824330183C00002880221521070C200102005000888198806888860328197319420086897228888071888C08E94000000008100002800000001020000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-(2,4-dichlorophenyl)-5-methyl-3-[2-oxo-2-[4-(p-tolylsulfonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-(2,4-dichlorophenyl)-5-methyl-3-[2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]imidazolidine-2,4-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-(2,4-dichlorophenyl)-5-methyl-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-(2,4-dichlorophenyl)-5-methyl-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]imidazolidine-2,4-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-(2,4-dichlorophenyl)-3-[2-keto-2-(4-tosylpiperazino)ethyl]-5-methyl-hydantoin
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H24Cl2N4O5S/c1-15-3-6-17(7-4-15)35(33,34)28-11-9-27(10-12-28)20(30)14-29-21(31)23(2,26-22(29)32)18-8-5-16(24)13-19(18)25/h3-8,13H,9-12,14H2,1-2H3,(H,26,32)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RTAJDICSMGSGET-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
538.084446
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H24Cl2N4O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
539.43146
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CN3C(=O)C(NC3=O)(C)C4=C(C=C(C=C4)Cl)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CN3C(=O)C(NC3=O)(C)C4=C(C=C(C=C4)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
538.084446
35
1
0
1
0
0
0
0
1
2