ChemDB: Chemical Search
Download
Chemical ID: 6167572
Chemical ID:
6167572
Name [?]:
N-[(4-benzylpiperazin-1-yl)carbonylmethyl]-N-[3-(trifluoromethyl)phenyl]-benzenesulfonamide
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)CN(c3cccc(c3)C(F)(F)F)S(=O)(=O)c4ccccc4
InChi [?]:
InChI=1/C26H26F3N3O3S/c27-26(28,29)22-10-7-11-23(18-22)32(36(34,35)24-12-5-2-6-13-24)20-25(33)31-16-14-30(15-17-31)19-21-8-3-1-4-9-21/h1-13,18H,14-17,19-20H2
InChi Info:
AuxInfo=1/0/N:1,34,2,6,33,35,20,3,5,21,19,32,36,9,13,10,12,23,7,16,4,22,18,31,14,24,25,26,27,8,11,17,15,29,30,28/E:(3,4)(5,6)(8,9)(12,13)(14,15)(16,17)(27,28,29)(34,35)/CRV:36.6/rA:36cCCCCCCCNCCNCCCOCNCCCCCCCFFFSOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s17;d28;d28;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26F3N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6868 |
Area: | 697.736 |
Solvation: | -4.75657 |
Coulombic: | -49.8027 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 517.564 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.49 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|