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Chemical ID: 7256943
Chemical ID:
7256943
Name [?]:
2,5-dibromo-N-(4-cyanophenyl)-benzenesulfonamide
SMILES [?]:
c1cc(ccc1C#N)NS(=O)(=O)c2cc(ccc2Br)Br
InChi [?]:
InChI=1/C13H8Br2N2O2S/c14-10-3-6-12(15)13(7-10)20(18,19)17-11-4-1-9(8-16)2-5-11/h1-7,17H
InChi Info:
AuxInfo=1/0/N:1,5,16,2,4,17,14,7,6,15,3,18,13,20,19,8,9,11,12,10/E:(1,2)(4,5)(18,19)/CRV:20.6/rA:20nCCCCCCCNNSOOCCCCCCBrBr/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8Br2N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69822 |
Area: | 477.937 |
Solvation: | -2.25021 |
Coulombic: | -16.0346 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 416.089 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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