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Chemical ID: 4460011
Chemical ID:
4460011
Name [?]:
N-(3-bromophenyl)-4-isobutyl-benzenesulfonamide
SMILES [?]:
CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C16H18BrNO2S/c1-12(2)10-13-6-8-16(9-7-13)21(19,20)18-15-5-3-4-14(17)11-15/h3-9,11-12,18H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,16,6,10,7,9,4,20,2,5,19,15,8,21,14,12,13,11/E:(1,2)(6,7)(8,9)(19,20)/CRV:21.6/rA:21nCCCCCCCCCCSOONCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8841 |
Area: | 501.366 |
Solvation: | -1.65006 |
Coulombic: | -14.9499 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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