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Chemical ID: 4469071
Chemical ID:
4469071
Name [?]:
N-[3-(methyl-methylsulfonyl-amino)phenyl]-3-(p-tolylsulfanyl)propanamide
SMILES [?]:
Cc1ccc(cc1)SCCC(=O)Nc2cccc(c2)N(C)S(=O)(=O)C
InChi [?]:
InChI=1/C18H22N2O3S2/c1-14-7-9-17(10-8-14)24-12-11-18(21)19-15-5-4-6-16(13-15)20(2)25(3,22)23/h4-10,13H,11-12H2,1-3H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,21,25,16,15,17,3,7,4,6,10,9,19,2,14,18,5,11,13,20,12,23,24,8,22/E:(7,8)(9,10)(22,23)/CRV:25.6/rA:25cCCCCCCCSCCCONCCCCCCNCSOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;d22;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N2O3S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5598 |
Area: | 598.685 |
Solvation: | -4.40729 |
Coulombic: | -25.3744 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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