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Chemical ID: 6712405
Chemical ID:
6712405
Name [?]:
4-bromo-N-(4-methyl-1H-pyridin-2-yl)-benzenesulfonamide
SMILES [?]:
Cc1cc[nH+]c(c1)NS(=O)(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C12H11BrN2O2S/c1-9-6-7-14-12(8-9)15-18(16,17)11-4-2-10(13)3-5-11/h2-8H,1H3,(H,14,15)/p+1
InChi Info:
AuxInfo=1/1/N:1,14,16,13,17,3,4,7,2,15,12,6,18,5,8,10,11,9/E:(2,3)(4,5)(16,17)/CRV:18.6/rA:18nCCCCN+CCNSOOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12BrN2O2S+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.8034 |
Area: | 440.272 |
Solvation: | -31.8102 |
Coulombic: | -5.31187 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.206 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.43 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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