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Chemical ID: 4076822
Chemical ID:
4076822
Name [?]:
N-(3-bromophenyl)-4-cyano-benzenesulfonamide
SMILES [?]:
c1cc(cc(c1)Br)NS(=O)(=O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C13H9BrN2O2S/c14-11-2-1-3-12(8-11)16-19(17,18)13-6-4-10(9-15)5-7-13/h1-8,16H
InChi Info:
AuxInfo=1/0/N:1,6,2,14,16,13,17,4,18,15,5,3,12,7,19,8,10,11,9/E:(4,5)(6,7)(17,18)/CRV:19.6/rA:19nCCCCCCBrNSOOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrN2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.28687 |
Area: | 461.261 |
Solvation: | -2.24465 |
Coulombic: | -16.4746 |
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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