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Chemical ID: 4039853
Chemical ID:
4039853
Name [?]:
N-(3-bromophenyl)-3-cyano-benzenesulfonamide
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)Nc2cccc(c2)Br)C#N
InChi [?]:
InChI=1/C13H9BrN2O2S/c14-11-4-2-5-12(8-11)16-19(17,18)13-6-1-3-10(7-13)9-15/h1-8,16H
InChi Info:
AuxInfo=1/0/N:1,13,2,14,12,6,4,16,18,3,15,11,5,17,19,10,8,9,7/E:(17,18)/CRV:19.6/rA:19nCCCCCCSOONCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s15;s3;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrN2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83847 |
Area: | 447.638 |
Solvation: | -2.35247 |
Coulombic: | -16.1136 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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