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Chemical ID: 6747434
Chemical ID:
6747434
Name [?]:
(4-methoxyphenyl)-[3-(phenylcarbamoyl)phenyl]sulfonyl-azanide
SMILES [?]:
COc1ccc(cc1)[N-]S(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C20H17N2O4S/c1-26-18-12-10-17(11-13-18)22-27(24,25)19-9-5-6-15(14-19)20(23)21-16-7-3-2-4-8-16/h2-14H,1H3,(H,21,23)/q-1
InChi Info:
AuxInfo=1/1/N:1,25,24,26,15,16,23,27,14,5,7,4,8,18,17,22,6,3,13,19,21,9,20,11,12,2,10/E:(3,4)(7,8)(10,11)(12,13)(24,25)/CRV:22-1,27.6/rA:27nCOCCCCCCN-SOOCCCCCCCONCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N2O4S- |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.4827 |
Area: | 594.89 |
Solvation: | -36.3549 |
Coulombic: | -4.13891 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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