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Chemical ID: 4079574
Chemical ID:
4079574
Name [?]:
3-bromo-N-methyl-N-(3-pyridylmethyl)benzenesulfonamide
SMILES [?]:
CN(Cc1cccnc1)S(=O)(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C13H13BrN2O2S/c1-16(10-11-4-3-7-15-9-11)19(17,18)13-6-2-5-12(14)8-13/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,6,5,16,14,7,18,9,3,4,17,13,19,8,2,11,12,10/E:(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;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13BrN2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.71149 |
Area: | 461.153 |
Solvation: | -2.81734 |
Coulombic: | -12.445 |
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
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Experimental Annotations
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Descriptor Annotations
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