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Chemical ID: 4377293
Chemical ID:
4377293
Name [?]:
1-phenyl-4-[[5-(4-phenylpiperazin-1-yl)sulfonyl-1-naphthyl]sulfonyl]piperazine
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)S(=O)(=O)c3cccc4c3cccc4S(=O)(=O)N5CCN(CC5)c6ccccc6
InChi [?]:
InChI=1/C30H32N4O4S2/c35-39(36,33-21-17-31(18-22-33)25-9-3-1-4-10-25)29-15-7-14-28-27(29)13-8-16-30(28)40(37,38)34-23-19-32(20-24-34)26-11-5-2-6-12-26/h1-16H,17-24H2
InChi Info:
AuxInfo=1/0/N:1,38,2,6,37,39,18,23,3,5,36,40,22,19,17,24,8,12,31,33,9,11,30,34,4,35,21,20,16,25,7,32,10,29,14,15,27,28,13,26/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)/CRV:39.6,40.6/rA:40nCCCCCCNCCNCCSOOCCCCCCCCCCSOONCCNCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;d13;s13;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s25;d26;d26;s26;s29;s30;s31;s32;s29s33;s32;s35;d36;s37;d38;d35s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N4O4S2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4992 |
Area: | 765.453 |
Solvation: | -4.63715 |
Coulombic: | -30.5026 |
Bond Count [?]
All: | 45 |
Single: | 30 |
Double: | 15 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 576.732 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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