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Chemical ID: 5915450
Chemical ID:
5915450
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-methoxyethyl)-3-nitro-benzamide
SMILES [?]:
COCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H25N3O5S/c1-32-13-12-25(24(29)20-9-5-10-21(15-20)27(30)31)18-23(28)26(17-22-11-6-14-33-22)16-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,27,20,12,16,26,28,19,4,3,21,30,10,17,6,11,25,29,18,7,23,5,9,31,8,24,32,33,2,22/E:(3,4)(7,8)(30,31)/CRV:27.5/rA:33nCOCCNCCONCCCCCCCCCCCCSCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N3O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.52738 |
Area: | 671.601 |
Solvation: | -11.2626 |
Coulombic: | -53.7145 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 467.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.12 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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