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Chemical ID: 4068986
Chemical ID:
4068986
Name [?]:
N-(3,3-dimethylbutyl)-4-methyl-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NCCC(C)(C)C
InChi [?]:
InChI=1/C13H21NO2S/c1-11-5-7-12(8-6-11)17(15,16)14-10-9-13(2,3)4/h5-8,14H,9-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,16,17,3,7,4,6,13,12,2,5,14,11,9,10,8/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:17.6/rA:17nCCCCCCCSOONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21NO2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63679 |
Area: | 451.188 |
Solvation: | -1.6429 |
Coulombic: | -14.2489 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 255.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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