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Chemical ID: 6746693
Chemical ID:
6746693
Name [?]:
[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonyl-(4-methoxyphenyl)-azanide
SMILES [?]:
COc1ccc(cc1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C20H16BrN2O4S/c1-27-18-11-9-17(10-12-18)23-28(25,26)19-4-2-3-14(13-19)20(24)22-16-7-5-15(21)6-8-16/h2-13H,1H3,(H,22,24)/q-1
InChi Info:
AuxInfo=1/1/N:1,15,16,14,24,26,23,27,5,7,4,8,18,17,25,22,6,3,13,19,28,21,9,20,11,12,2,10/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:23-1,28.6/rA:28nCOCCCCCCN-SOOCCCCCCCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrN2O4S- |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.4402 |
Area: | 625.284 |
Solvation: | -36.0723 |
Coulombic: | -4.0853 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 460.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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