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Chemical ID: 4039741
Chemical ID:
4039741
Name [?]:
3-cyano-N-(4-cyanophenyl)-benzenesulfonamide
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C#N)C#N
InChi [?]:
InChI=1/C14H9N3O2S/c15-9-11-4-6-13(7-5-11)17-20(18,19)14-3-1-2-12(8-14)10-16/h1-8,17H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,15,12,16,4,17,19,14,3,11,5,18,20,10,8,9,7/E:(4,5)(6,7)(18,19)/CRV:20.6/rA:20nCCCCCCSOONCCCCCCCNCN/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s14;t17;s3;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9N3O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95601 |
Area: | 471.941 |
Solvation: | -2.84251 |
Coulombic: | -18.9617 |
Bond Count [?]
All: | 21 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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