Chemical ID: 4066843

CN(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)Br
Chemical ID:
4066843
Name [?]:
4-bromo-N-methyl-N-(3-pyridylmethyl)benzenesulfonamide
SMILES [?]:
CN(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C13H13BrN2O2S/c1-16(10-11-3-2-8-15-9-11)19(17,18)13-6-4-12(14)5-7-13/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,15,17,14,18,7,9,3,4,16,13,19,8,2,11,12,10/E:(4,5)(6,7)(17,18)/CRV:19.6/rA:19cCNCCCCCNCSOOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13BrN2O2S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:8.69313
Area:461.628
Solvation:-2.84758
Coulombic:-12.4679
Bond Count [?]
All:20
Single:12
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:341.225
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.37
LogP (Chemaxon):2.43

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