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Chemical ID: 5549268
Chemical ID:
5549268
Name [?]:
methyl 3-[2-[(4-methoxyphenyl)-methylsulfonyl-amino]acetyl]amino-2-methyl-benzoate
SMILES [?]:
Cc1c(cccc1NC(=O)CN(c2ccc(cc2)OC)S(=O)(=O)C)C(=O)OC
InChi [?]:
InChI=1/C19H22N2O6S/c1-13-16(19(23)27-3)6-5-7-17(13)20-18(22)12-21(28(4,24)25)14-8-10-15(26-2)11-9-14/h5-11H,12H2,1-4H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,28,24,5,4,6,14,18,15,17,11,2,13,16,3,7,9,25,8,12,10,26,22,23,19,27,21/E:(8,9)(10,11)(24,25)/CRV:28.6/rA:28cCCCCCCCNCOCNCCCCCCOCSOOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s12;d21;d21;s21;s3;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O6S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30891 |
Area: | 605.404 |
Solvation: | -5.82619 |
Coulombic: | -51.7623 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 406.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.64 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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