Chemical ID: 4262677

c1ccc(c(c1)C#N)NS(=O)(=O)c2ccc(cc2)Br
Chemical ID:
4262677
Name [?]:
4-bromo-N-(2-cyanophenyl)-benzenesulfonamide
SMILES [?]:
c1ccc(c(c1)C#N)NS(=O)(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C13H9BrN2O2S/c14-11-5-7-12(8-6-11)19(17,18)16-13-4-2-1-3-10(13)9-15/h1-8,16H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,17,14,18,7,5,16,13,4,19,8,9,11,12,10/E:(5,6)(7,8)(17,18)/CRV:19.6/rA:19nCCCCCCCNNSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9BrN2O2S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:9.27767
Area:454.255
Solvation:-2.07872
Coulombic:-16.9809
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:3.67
LogP (Chemaxon):3.21

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue