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Chemical ID: 6451841
Chemical ID:
6451841
Name [?]:
N-benzotriazol-1-yl-4-methyl-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)Nn2c3ccccc3nn2
InChi [?]:
InChI=1/C13H12N4O2S/c1-10-6-8-11(9-7-10)20(18,19)16-17-13-5-3-2-4-12(13)14-15-17/h2-9,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,3,7,4,6,2,5,18,13,19,20,11,12,9,10,8/E:(6,7)(8,9)(18,19)/CRV:20.6/rA:20nCCCCCCCSOONNCCCCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N4O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56498 |
Area: | 450.372 |
Solvation: | -2.69433 |
Coulombic: | -13.4621 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 288.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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