Chemical ID: 6167572

c1ccc(cc1)CN2CCN(CC2)C(=O)CN(c3cccc(c3)C(F)(F)F)S(=O)(=O)c4ccccc4
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

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Experimental Annotations

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Descriptor Annotations

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