55933623
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255
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4.5981
4.0981
5.0981
7.1962
11.5263
5.4641
8.0622
9.7942
2
6.3301
3.732
7.1962
5.4641
8.9282
9.7942
3.732
2.866
8.9282
10.6603
9.7942
10.6603
2.866
10.6603
10.6603
2
11.5263
9.7942
11.5263
9.7942
10.6603
6.7287
5.9316
4.8441
5.4641
6.0841
8.0622
4.269
2.866
8.3913
11.1972
9.2573
9.7942
11.1972
2.866
1.4631
12.0632
9.2573
12.0632
9.2573
10.6603
-1.25
-2.116
-0.384
-2.75
-0.25
-1.75
-1.25
-0.25
-0.75
-1.25
-0.75
-1.75
-2.75
-1.75
-1.25
0.25
-1.25
-2.75
-1.75
-3.25
-2.75
0.75
0.25
1.25
0.25
1.75
1.75
2.75
2.75
3.25
-0.7751
-0.7751
-2.75
-3.37
-2.75
-0.63
0.56
-1.87
-3.06
-1.44
0.06
-3.87
-3.06
1.37
0.56
1.44
1.44
3.06
3.06
3.87
8
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25
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
688
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
2
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
00000371E07BB8004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DA043EC192C81002A80235775470C2803035022008D83DB874D80860F2C095B1942108609400C8C9871888008E00000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-[methyl(3-pyridylsulfonyl)amino]acetyl]amino]phenyl]benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-[methyl(3-pyridinylsulfonyl)amino]-1-oxoethyl]amino]phenyl]benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]phenyl]benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[2-[methyl(pyridin-3-ylsulfonyl)amino]ethanoylamino]phenyl]benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-[[2-[methyl(3-pyridylsulfonyl)amino]acetyl]amino]phenyl]benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H20N4O4S/c1-25(30(28,29)17-10-7-13-22-14-17)15-20(26)23-18-11-5-6-12-19(18)24-21(27)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,26)(H,24,27)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CKLHEZNEWKLVLZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
424.120526
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H20N4O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
424.4729
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN(CC(=O)NC1=CC=CC=C1NC(=O)C2=CC=CC=C2)S(=O)(=O)C3=CN=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN(CC(=O)NC1=CC=CC=C1NC(=O)C2=CC=CC=C2)S(=O)(=O)C3=CN=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
424.120526
30
0
0
0
0
0
0
0
1
6