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Chemical ID: 4425393
Chemical ID:
4425393
Name [?]:
N-(3-methylsulfanylphenyl)-2-[methylsulfonyl-(4-phenoxyphenyl)-amino]-acetamide
SMILES [?]:
CSc1cccc(c1)NC(=O)CN(c2ccc(cc2)Oc3ccccc3)S(=O)(=O)C
InChi [?]:
InChI=1/C22H22N2O4S2/c1-29-21-10-6-7-17(15-21)23-22(25)16-24(30(2,26)27)18-11-13-20(14-12-18)28-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,30,24,23,25,5,6,22,26,4,15,19,16,18,8,12,7,14,21,17,3,10,9,13,11,28,29,20,2,27/E:(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:30.6/rA:30cCSCCCCCCNCOCNCCCCCCOCCCCCCSOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s23;d24;d21s25;s13;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5106 |
Area: | 653.651 |
Solvation: | -4.83064 |
Coulombic: | -35.1319 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.79 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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