119607
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255
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3.7601
3.2601
2.7601
4.7601
4.2601
3.7601
3.7601
3.7601
4.5691
2.9511
3.7601
2.894
4.6261
5.5202
2.894
4.6261
2
5.7281
6.2633
6.6791
7.2144
7.4223
2.3571
5.163
2.3571
5.163
1.8084
1.4103
2.1916
5.2673
6.1344
6.808
7.6751
8.0119
3.2231
4.297
-2.1144
3.4244
-2.1144
-2.1144
3.4244
-3.1144
1.8856
0.8856
2.4734
2.4734
-1.1144
0.3856
0.3856
2.1644
-0.6144
-0.6144
2.1644
1.1862
2.8335
0.8772
2.5245
1.5463
0.6956
0.6956
-0.9244
-0.9244
2.754
1.9728
1.5747
0.7713
3.4399
0.2707
2.9393
1.3547
-3.4244
-3.4244
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
5
7
7
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8
11
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22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
462
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B300040000000000000000000000000016000000030600000000000000001D000001E04144000000C0C81DE00328590100002A903A4724270C20010242000289839244CDA0826BA80959380318066C01908C94798C8E08E90000000000000002000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LNPDTQAFDNKSHK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.072513
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H14N2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.35896
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
94.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.072513
22
0
0
0
0
0
0
0
1
1