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Chemical ID: 7337257
Chemical ID:
7337257
Name [?]:
3-nitro-4-phenylsulfanyl-N-[(2,4,6-trimethylphenyl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Sc3ccccc3)C
InChi [?]:
InChI=1/C24H23N3O4S/c1-15-11-16(2)23(17(3)12-15)26-22(28)14-25-24(29)18-9-10-21(20(13-18)27(30)31)32-19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,25,29)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,32,29,28,30,27,31,17,18,7,3,21,12,2,6,4,16,26,20,19,10,5,14,13,9,22,11,15,23,24,25/E:(2,3)(5,6)(7,8)(11,12)(16,17)(30,31)/CRV:27.5/rA:32nCCCCCCCCNCOCNCOCCCCCCN+OO-SCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s26;d27;s28;d29;d26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O4S |
All Atoms: | 55 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.23966 |
Area: | 691.544 |
Solvation: | -9.04894 |
Coulombic: | -54.6601 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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