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Chemical ID: 5915580
Chemical ID:
5915580
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-nitro-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H27N3O4S/c1-3-19(2)27(25(30)21-11-13-22(14-12-21)28(31)32)18-24(29)26(17-23-10-7-15-33-23)16-20-8-5-4-6-9-20/h4-15,19H,3,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,14,13,15,20,12,16,19,26,30,27,29,21,10,17,6,3,11,25,28,18,7,23,9,5,31,8,24,32,33,22/E:(5,6)(8,9)(11,12)(13,14)(31,32)/CRV:28.5/rA:33cCCCCNCCONCCCCCCCCCCCCSCOCCCCCCN+OO-/rB:s1;s2;s3;s3;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;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.08353 |
Area: | 674.43 |
Solvation: | -8.77721 |
Coulombic: | -48.6339 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 465.566 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.51 |
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.
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