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Chemical ID: 4482780
Chemical ID:
4482780
Name [?]:
N-[(4-ethylpiperazin-1-yl)carbonylmethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]-benzenesulfonamide
SMILES [?]:
CCN1CCN(CC1)C(=O)CN(c2cccc(c2)C(F)(F)F)S(=O)(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C22H26F3N3O3S/c1-3-26-11-13-27(14-12-26)21(29)16-28(19-6-4-5-18(15-19)22(23,24)25)32(30,31)20-9-7-17(2)8-10-20/h4-10,15H,3,11-14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,15,16,14,28,30,27,31,4,8,5,7,18,11,29,17,13,26,9,19,20,21,22,3,6,12,10,24,25,23/E:(7,8)(9,10)(11,12)(13,14)(23,24,25)(30,31)/CRV:32.6/rA:32cCCNCCNCCCOCNCCCCCCCFFFSOOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s12;d23;d23;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26F3N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7494 |
Area: | 641.459 |
Solvation: | -4.28704 |
Coulombic: | -47.948 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.521 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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