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Chemical ID: 5555684
Chemical ID:
5555684
Name [?]:
2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(4-sulfamoylphenyl)-acetamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)S(=O)(=O)N)c4ccccc4
InChi [?]:
InChI=1/C21H18N4O4S2/c1-13-18(14-5-3-2-4-6-14)19-20(30-13)23-12-25(21(19)27)11-17(26)24-15-7-9-16(10-8-15)31(22,28)29/h2-10,12H,11H2,1H3,(H,24,26)(H2,22,28,29)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,27,31,17,21,18,20,12,8,2,26,16,19,13,3,4,5,10,25,7,15,9,14,11,23,24,6,22/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:31.6/rA:31nCCCCCSNCNCOCCONCCCCCCSOONCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s3;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4O4S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2739 |
Area: | 651.357 |
Solvation: | -5.01004 |
Coulombic: | -58.2537 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 454.524 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.1 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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