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Chemical ID: 7971992
Chemical ID:
7971992
Name [?]:
2-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-ethanamine
SMILES [?]:
COc1ccc(cc1OC)[C@H](CN)S(=O)(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C16H18FNO4S/c1-21-14-8-3-11(9-15(14)22-2)16(10-18)23(19,20)13-6-4-12(17)5-7-13/h3-9,16H,10,18H2,1-2H3/t16-/m0/s1
InChi Info:
AuxInfo=1/0/N:1,10,5,19,21,18,22,4,7,12,6,20,17,3,8,11,23,13,15,16,2,9,14/E:(4,5)(6,7)(19,20)/it:im/CRV:23.6/rA:23cCOCCCCCCOCCCNSOOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s11;d14;d14;s14;s17;d18;s19;d20;d17s21;s20;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;-1.2943,-.4148,.0122;-2.3184,.5186,.0212;-3.6357,.0994,.031;-3.9347,-1.2504,.0324;-2.9178,-2.1869,.0239;-1.5954,-1.7734,.0078;-.5938,-2.6933,-.0011;-1.2149,-3.9802,.0096;-5.3725,-1.7019,.0437;-6.0852,-1.1656,-1.1994;-7.4867,-1.6057,-1.1885;-6.1936,-1.0684,1.532;-5.723,-1.7166,2.7057;-6.3782,.3392,1.4691;-7.8368,-1.6852,1.3772;-8.795,-.9396,.7161;-10.0841,-1.4226,.5937;-10.4157,-2.6537,1.1336;-9.4551,-3.3996,1.7955;-8.1654,-2.9169,1.912;-11.6756,-3.1267,1.0149;
Chemical Details
Atom Count
Formula: | C16H18FNO4S |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.45998 |
Area: | 499.885 |
Solvation: | -7.03714 |
Coulombic: | -33.5016 |
Bond Count [?]
All: | 42 |
Single: | 34 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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