2285526
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3.732
6.3301
5.8301
6.8301
4.5981
5.4641
7.1962
5.4641
7.1962
5.4641
4.5981
8.0622
7.1962
4.5981
6.3301
3.732
8.9282
8.9282
8.0622
4.5981
6.3301
5.4641
2.866
3.732
9.7942
2
2.866
2
6.3301
6.3301
5.4641
7.1962
5.4641
7.1962
6.3301
8.0622
6.6592
4.0611
6.8671
9.4651
8.0622
6.8671
2.866
4.269
10.1042
10.3312
9.4842
1.4631
2.866
1.4631
4.9272
7.7331
4.9272
7.7331
6.3301
-0.5
3
3.866
2.134
4
-1.5
-1.5
2.5
3.5
1.5
3
3
4.5
1
1
2.5
4.5
3.5
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0
0
-0.5
3
1.5
5
2.5
1
1.5
-2
-3
-3.5
-3.5
-4.5
-4.5
-5
2.38
4.81
1.31
1.31
3.19
5.62
-0.31
3.62
1.19
4.4631
5.31
5.5369
2.81
0.38
1.19
-3.19
-3.19
-4.81
-4.81
-5.62
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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
823
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
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
00000371E07A38004010000000000000000000000000000000003060C1800000000000015400001E0440400001AC0C81D80032CF82000402880225D25870C20810252204088819066CE80C2632C4B59B863B28E4C411C8EB97B8C8208E10400000010004002080000002000800000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[benzoyl(p-tolylsulfonyl)amino]-2-bromo-phenyl] benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzoic acid [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-bromophenyl] benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-bromanyl-4-[(4-methylphenyl)sulfonyl-(phenylcarbonyl)amino]phenyl] benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzoic acid [4-[benzoyl(tosyl)amino]-2-bromo-phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C27H20BrNO5S/c1-19-12-15-23(16-13-19)35(32,33)29(26(30)20-8-4-2-5-9-20)22-14-17-25(24(28)18-22)34-27(31)21-10-6-3-7-11-21/h2-18H,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AYQAHNROJBHMGS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
549.024556
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C27H20BrNO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
550.4204
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)S(=O)(=O)N(C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)Br)C(=O)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)S(=O)(=O)N(C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)Br)C(=O)C4=CC=CC=C4
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
549.024556
35
0
0
0
0
0
0
0
1
1