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Chemical ID: 6168490
Chemical ID:
6168490
Name [?]:
2-[(3-chlorophenyl)-methylsulfonyl-amino]-N-[2-(p-tolylsulfanyl)ethyl]acetamide
SMILES [?]:
Cc1ccc(cc1)SCCNC(=O)CN(c2cccc(c2)Cl)S(=O)(=O)C
InChi [?]:
InChI=1/C18H21ClN2O3S2/c1-14-6-8-17(9-7-14)25-11-10-20-18(22)13-21(26(2,23)24)16-5-3-4-15(19)12-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,26,18,19,17,3,7,4,6,10,9,21,14,2,20,16,5,12,22,11,15,13,24,25,8,23/E:(6,7)(8,9)(23,24)/CRV:26.6/rA:26cCCCCCCCSCCNCOCNCCCCCCClSOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s15;d23;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN2O3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8134 |
Area: | 632.096 |
Solvation: | -3.98899 |
Coulombic: | -28.3929 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.956 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.54 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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