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Chemical ID: 6023744
Chemical ID:
6023744
Name [?]:
4-chloro-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-3-nitro-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C25H25ClFN3O4S/c1-3-17(2)29(25(32)19-8-11-22(26)23(13-19)30(33)34)16-24(31)28(15-21-5-4-12-35-21)14-18-6-9-20(27)10-7-18/h4-13,17H,3,14-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,21,20,12,16,27,13,15,28,22,31,10,18,6,3,11,26,14,19,29,30,7,24,35,17,9,5,32,8,25,33,34,23/E:(6,7)(9,10)(33,34)/CRV:30.5/rA:35cCCCCNCCONCCCCCCCFCCCCCSCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25ClFN3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.64069 |
Area: | 703.437 |
Solvation: | -9.94523 |
Coulombic: | -50.2244 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 518.001 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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