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Chemical ID: 4483026
Chemical ID:
4483026
Name [?]:
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-ethylpiperazin-1-yl)carbonylmethyl]benzenesulfonamide
SMILES [?]:
CCN1CCN(CC1)C(=O)CN(c2cc(ccc2Cl)C(F)(F)F)S(=O)(=O)c3ccccc3
InChi [?]:
InChI=1/C21H23ClF3N3O3S/c1-2-26-10-12-27(13-11-26)20(29)15-28(32(30,31)17-6-4-3-5-7-17)19-14-16(21(23,24)25)8-9-18(19)22/h3-9,14H,2,10-13,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,28,32,16,17,4,8,5,7,14,11,15,27,18,13,9,20,19,21,22,23,3,6,12,10,25,26,24/E:(4,5)(6,7)(10,11)(12,13)(23,24,25)(30,31)/CRV:32.6/rA:32cCCNCCNCCCOCNCCCCCCClCFFFSOOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s15;s20;s20;s20;s12;d24;d24;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23ClF3N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9436 |
Area: | 631.278 |
Solvation: | -4.83836 |
Coulombic: | -47.7845 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.94 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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